Month: February 2023

Mechanism-Based QSAR Modeling of Skin Sensitization was written by Dearden, J. C.;Hewitt, M.;Roberts, D. W.;Enoch, S. J.;Rowe, P. H.;Przybylak, K. R.;Vaughan-Williams, G. D.;Smith, M. L.;Pillai, G. G.;Katritzky, A. R.. And the article was included in Chemical Research in Toxicology in 2015.Recommanded Product: 1-Chlorooctadecane This article mentions the following:

Many chems. can induce skin sensitization, and there is a pressing need for non-animal methods to give a quant. indication of potency. Using two large published data sets of skin sensitizers, we have allocated each sensitizing chem. to one of 10 mechanistic categories and then developed good QSAR models for the seven categories that have a sufficient number of chems. to allow modeling. Both internal and external validation checks showed that each model had good predictivity. In the experiment, the researchers used many compounds, for example, 1-Chlorooctadecane (cas: 3386-33-2Recommanded Product: 1-Chlorooctadecane).

1-Chlorooctadecane (cas: 3386-33-2) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications.While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.Recommanded Product: 1-Chlorooctadecane

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Judging Enzyme-Responsive Micelles by Their Covers: Direct Comparison of Dendritic Amphiphiles with Different Hydrophilic Blocks was written by Slor, Gadi;Olea, Alis R.;Pujals, Silvia;Tigrine, Ali;De La Rosa, Victor R.;Hoogenboom, Richard;Albertazzi, Lorenzo;Amir, Roey J.. And the article was included in Biomacromolecules in 2021.Formula: C19H15Cl This article mentions the following:

Enzymically degradable polymeric micelles have great potential as drug delivery systems, allowing the selective release of their active cargo at the site of disease. Furthermore, enzymic degradation of the polymeric nanocarriers facilitates clearance of the delivery system after it has completed its task. While extensive research is dedicated toward the design and study of the enzymically degradable hydrophobic block, there is limited understanding on how the hydrophilic shell of the micelle can affect the properties of such enzymically degradable micelles. In this work, we report a systematic head-to-head comparison of well-defined polymeric micelles with different polymeric shells and two types of enzymically degradable hydrophobic cores. To carry out this direct comparison, we developed a highly modular approach for preparing clickable, spectrally active enzyme-responsive dendrons with adjustable degree of hydrophobicity. The dendrons were linked with three different widely used hydrophilic polymers-poly(ethylene glycol), poly(2-ethyl-2-oxazoline), and poly(acrylic acid) using the CuAAC click reaction. The high modularity and mol. precision of the synthetic methodol. enabled us to easily prepare well-defined amphiphiles that differ either in their hydrophilic block composition or in their hydrophobic dendron. The micelles of the different amphiphiles were thoroughly characterized and their sizes, critical micelle concentrations, drug loading, stability, and cell internalization were compared. We found that the micelle diameter was almost solely dependent on the hydrophobicity of the dendritic hydrophobic block, whereas the enzymic degradation rate was strongly dependent on the composition of both blocks. Drug encapsulation capacity was very sensitive to the type of the hydrophilic block, indicating that, in addition to the hydrophobic core, the micellar shell also has a significant role in drug encapsulation. Incubation of the spectrally active micelles in the presence of cells showed that the hydrophilic shell significantly affects the micellar stability, localization, cell internalization kinetics, and the cargo release mechanism. Overall, the high mol. precision and the ability of these amphiphiles to report their disassembly, even in complex biol. media, allowed us to directly compare the different types of micelles, providing striking insights into how the composition of the micelle shells and cores can affect their properties and potential to serve as nanocarriers. In the experiment, the researchers used many compounds, for example, (Chloromethanetriyl)tribenzene (cas: 76-83-5Formula: C19H15Cl).

(Chloromethanetriyl)tribenzene (cas: 76-83-5) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Formula: C19H15Cl

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Novel Biphenyl Pyridines as Potent Small-Molecule Inhibitors Targeting the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Interaction was written by Wang, Tianyu;Cai, Shi;Wang, Mingming;Zhang, Wanheng;Zhang, Kuojun;Chen, Dong;Li, Zheng;Jiang, Sheng. And the article was included in Journal of Medicinal Chemistry in 2021.Reference of 65515-32-4 This article mentions the following:

The design, synthesis and in-vitro and in-vivo evaluation of a series of novel biphenyl pyridines, I [R = Ph, 3-methoxyphenyl, 1,3-benzodioxol-5-yl, etc.; R¹ = H, (2-hydroxyethylamino)methyl; R² = methoxycarbonyl, (2-hydroxyethylamino)methyl, [[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl, etc.; R³ = H, MeO] as the inhibitors of PD-1/PD-L1 was reported. Compound I [R = Ph, R¹ = H, R² = (2-hydroxyethylamino)methyl, R³ = MeO] was found to inhibit the PD-1/PD-L1 interaction with an IC₅₀ value of 3.8 卤 0.3 nM and enhance the killing activity of tumor cells by immune cells. Compound I [R = Ph, R¹ = H, R² = (2-hydroxyethylamino)methyl, R³ = MeO] displayed great pharmacokinetics (oral bioavailability of 22%) and significant in-vivo antitumor activity in a CT26 mouse model. Flow cytometry and immunohistochem. data indicated that compound I [R = Ph, R¹ = H, R² = (2-hydroxyethylamino)methyl, R³ = MeO] activates the immune activity in tumors. These results suggest that compound I [R = Ph, R¹ = H, R² = (2-hydroxyethylamino)methyl, R³ = MeO] is a promising small-mol. inhibitor against the PD-1/PD-L1 axis and merits further development. In the experiment, the researchers used many compounds, for example, Methyl 6-chloro-2-methoxynicotinate (cas: 65515-32-4Reference of 65515-32-4).

Methyl 6-chloro-2-methoxynicotinate (cas: 65515-32-4) belongs to organic chlorides. Chlorination modifies the physical properties of hydrocarbons in several ways. These compounds are typically denser than water due to the higher atomic weight of chlorine versus hydrogen. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.Reference of 65515-32-4

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Metathesis-active ligands enable a catalytic functional group metathesis between aroyl chlorides and aryl iodides was written by Lee, Yong Ho;Morandi, Bill. And the article was included in Nature Chemistry in 2018.Synthetic Route of C8H4ClNO This article mentions the following:

Current methods for functional group interconversion have, for the most part, relied on relatively strong driving forces which often require highly reactive reagents to generate irreversibly a desired product in high yield and selectivity. These approaches generally prevent the use of the same catalytic strategy to perform the reverse reaction. Here we describe a catalytic functional group metathesis approach to interconvert, under CO-free conditions, two synthetically important classes of electrophiles that are often employed in the preparation of pharmaceuticals and agrochems.-aroyl chlorides (ArCOCl) and aryl iodides (ArI). Our reaction design relies on the implementation of a key reversible ligand C-P bond cleavage event, which enables a non-innocent, metathesis-active phosphine ligand to mediate a rapid aryl group transfer between the two different electrophiles. Beyond enabling a practical and safer approach to the interconversion of ArCOCl and ArI, this type of ligand non-innocence provides a blueprint for the development of a broad range of functional group metathesis reactions employing synthetically relevant aryl electrophiles. In the experiment, the researchers used many compounds, for example, 3-Cyanobenzoyl chloride (cas: 1711-11-1Synthetic Route of C8H4ClNO).

3-Cyanobenzoyl chloride (cas: 1711-11-1) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations.While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.Synthetic Route of C8H4ClNO

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Design and Synthesis of a Screening Library Using the Natural Product Scaffold 3-Chloro-4-hydroxyphenylacetic Acid was written by Kumar, Rohitesh;Sadowski, Martin C.;Levrier, Claire;Nelson, Colleen C.;Jones, Amy J.;Holleran, John P.;Avery, Vicky M.;Healy, Peter C.;Davis, Rohan A.. And the article was included in Journal of Natural Products in 2015.Quality Control of Methyl 3-chloro-4-hydroxyphenylacetate This article mentions the following:

The fungal metabolite 3-chloro-4-hydroxyphenylacetic acid (I) was utilized in the generation of a unique drug-like screening library using parallel solution-phase synthesis. A 20-membered amide library, II (R = CH₂CH₂CHMe₂, morpholinoethyl, CH₂CH₂NMe₂, etc.), III (R¹, R² = H, F, R³ = H, Br, Cl, F), and IV, was generated by first converting I to Me (3-chloro-4-hydroxyphenyl)acetate, then reacting this scaffold with a diverse series of primary amines via a solvent-free aminolysis procedure. The structures of the synthetic analogs II, III, and IV were elucidated by spectroscopic data anal. The structures of compounds III (R¹ = F, R² = R³ = H), IV (R¹ = R² = H, R³ = F), and the hydrate of II (R = CH₂CH₂NMe₂) were confirmed by single X-ray crystallog. anal. All compounds were evaluated for cytotoxicity against a human prostate cancer cell line (LNCaP) and for antiparasitic activity toward Trypanosoma brucei brucei and Plasmodium falciparum and showed no significant activity at 10 渭M. The library was also tested for effects on the lipid content of LNCaP and PC-3 prostate cancer cells, and it was demonstrated that the fluorobenzyl analogs IV (R¹ = R² = H, R³ = F; R¹ = R³ = H, R² = F; R¹ = F, R² = R³ = H) significantly reduced cellular phospholipid and neutral lipid levels. In the experiment, the researchers used many compounds, for example, Methyl 3-chloro-4-hydroxyphenylacetate (cas: 57017-95-5Quality Control of Methyl 3-chloro-4-hydroxyphenylacetate).

Methyl 3-chloro-4-hydroxyphenylacetate (cas: 57017-95-5) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Quality Control of Methyl 3-chloro-4-hydroxyphenylacetate

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Ethyl 3-nitro-4-(n-propylamino)benzoate was written by Zhang, Guo-Hua;Wu, Yong Zhong;Li, Hao-Yuan;Liu, Bo-Nian;Guo, Cheng. And the article was included in Acta Crystallographica, Section E: Structure Reports Online in 2009.Computed Properties of C9H8ClNO4 This article mentions the following:

In the mol. of the title compound, C₁₂H₁₆N₂O₄, an intramol. N-H…O hydrogen bond results in the formation of a six-membered ring having an envelope conformation. In the crystal structure, a bifurcated intra/intermol. N-H…(O,O) hydrogen bond generates inversion dimers. Crystallog. data are given. In the experiment, the researchers used many compounds, for example, Ethyl 4-chloro-3-nitrobenzoate (cas: 16588-16-2Computed Properties of C9H8ClNO4).

Ethyl 4-chloro-3-nitrobenzoate (cas: 16588-16-2) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Computed Properties of C9H8ClNO4

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer was written by Langston, Steven P.;Grossman, Stephen;England, Dylan;Afroze, Roushan;Bence, Neil;Bowman, Douglas;Bump, Nancy;Chau, Ryan;Chuang, Bei-Ching;Claiborne, Christopher;Cohen, Larry;Connolly, Kelly;Duffey, Matthew;Durvasula, Nitya;Freeze, Scott;Gallery, Melissa;Galvin, Katherine;Gaulin, Jeffrey;Gershman, Rachel;Greenspan, Paul;Grieves, Jessica;Guo, Jianping;Gulavita, Nanda;Hailu, Shumet;He, Xingyue;Hoar, Kara;Hu, Yongbo;Hu, Zhigen;Ito, Mitsuhiro;Kim, Mi-Sook;Lane, Scott Weston;Lok, David;Lublinsky, Anya;Mallender, William;McIntyre, Charles;Minissale, James;Mizutani, Hirotake;Mizutani, Miho;Molchinova, Nina;Ono, Koji;Patil, Ashok;Qian, Mark;Riceberg, Jessica;Shindi, Vaishali;Sintchak, Michael D.;Song, Keli;Soucy, Teresa;Wang, Yana;Xu, He;Yang, Xiaofeng;Zawadzka, Agatha;Zhang, Ji;Pulukuri, Sai M.. And the article was included in Journal of Medicinal Chemistry in 2021.Computed Properties of C8H9Cl This article mentions the following:

SUMOylation is a reversible post-translational modification that regulates protein function through covalent attachment of small ubiquitin-like modifier (SUMO) proteins. The process of SUMOylating proteins involves an enzymic cascade, the first step of which entails the activation of a SUMO protein through an ATP-dependent process catalyzed by SUMO-activating enzyme (SAE). Here, we describe the identification of TAK-981, a mechanism-based inhibitor of SAE which forms a SUMO-TAK-981 adduct as the inhibitory species within the enzyme catalytic site. Optimization of selectivity against related enzymes as well as enhancement of mean residence time of the adduct were critical to the identification of compounds with potent cellular pathway inhibition and ultimately a prolonged pharmacodynamic effect and efficacy in preclin. tumor models, culminating in the identification of the clin. mol. TAK-981. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Computed Properties of C8H9Cl).

1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Computed Properties of C8H9Cl

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Rational Optimization and Action Mechanism of Novel Imidazole (or Imidazolium)-Labeled 1,3,4-Oxadiazole Thioethers as Promising Antibacterial Agents against Plant Bacterial Diseases was written by Wang, Pei-Yi;Wang, Ming-Wei;Zeng, Dan;Xiang, Meng;Rao, Jia-Rui;Liu, Qing-Qing;Liu, Li-Wei;Wu, Zhi-Bing;Li, Zhong;Song, Bao-An;Yang, Song. And the article was included in Journal of Agricultural and Food Chemistry in 2019.Application of 620-19-9 This article mentions the following:

The emergence and widespread occurrence of plant bacterial diseases that cause global production constraints have become major challenges to agriculture worldwide. To promote the discovery and development of new bactericides, imidazole-labeled 1,3,4-oxadiazole thioethers were first fabricated by integrating the crucially bioactive scaffolds of the imidazole motif and 1,3,4-oxadiazole skeleton in a single mol. architecture. Subsequently, a superior antibacterial compound A₆ was gradually discovered possessing excellent competence against plant pathogens Xanthomonas oryzae pv oryzae and Xanthomonas axonopodis pv citri with EC₅₀ values of 0.734 and 1.79 渭g/mL, resp. These values were better than those of com. agents bismerthiazol (92.6 渭g/mL) and thiodiazole copper (77.0 渭g/mL). Further modifying the imidazole moiety into the imidazolium scaffold led to the discovery of an array of potent antibacterial compounds providing the corresponding min. EC₅₀ values of 0.295 and 0.607 渭g/mL against the two strains. Moreover, a plausible action mechanism for attacking pathogens was proposed based on the concentration dependence of SEM, transmission electron microscopy, and fluorescence microscopy images. Given the simple mol. structures, easy synthetic procedure, and highly efficient bioactivity, imidazole (or imidazolium)-labeled 1,3,4-oxadiazole thioethers can be further explored and developed as promising indicators for the development of com. drugs. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Application of 620-19-9).

1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Application of 620-19-9

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Hydrothermal carbonization of spent mushroom compost waste compared against torrefaction and pyrolysis was written by Atallah, Emile;Zeaiter, Joseph;Ahmad, Mohammad N.;Leahy, James J.;Kwapinski, Witold. And the article was included in Fuel Processing Technology in 2021.Application In Synthesis of (E)-4-Chlorobut-2-enoic acid This article mentions the following:

The effects of operating conditions (temperature, residence time, and water contents) of hydrothermal carbonization (HTC) of spent mushroom compost (SMC) waste on the hydrochars (HCs) and liquid effluent characteristics were exptl. revised and ranked in increasing order: residence time < dilution factor < temperature HTC upgraded the energy capabilities by doubling their heating values and increasing their fixed carbon contents four times. HTC also enhanced the soil amendment characteristics of SMC feedstock in terms of increasing the adsorption polar heads concentration, enriching its calcium and heavy metals contents after a thorough inorganic contents evaluation, doubling the surface area and increasing the pore size by a factor of five. When compared against biocoal from torrefaction in another study, HCs contained less toxic oxygenated compounds and had an 11% higher HHV at lower temperature (i.e. lower energy cost). On the other hand, HCs showed higher surface area (25 m2/g at 250 掳C in HTC compared to 16 m2/g at 550 掳C in pyrolysis), close adsorption characteristic, and comparable energy capabilities (22.72 MJ/kg at 700 掳Cs in pyrolysis compared to 20.7 MJ/kg at 250 掳C in HTC) to pyrolysis at significantly lower temperature GCMS along with UV were used to verify the reviewed degradation mechanism and evaluate the effect of process parameters on this mechanism and on the composition and toxicity of the HTC liquid effluent. They showed that acetic and formic acids, ethanol, phenol, and acetaldehyde were the major compounds that had resulted from the degradation of cellulose, hemicellulose, and lignin. Their concentrations increased with temperature and residence time, but was dependent on temperature in the case of increasing the dilution factor. Nevertheless, HTC degradation enhanced the total acids-phenols concentration in the liquid effluent by 700%. In the experiment, the researchers used many compounds, for example, (E)-4-Chlorobut-2-enoic acid (cas: 26340-58-9Application In Synthesis of (E)-4-Chlorobut-2-enoic acid).

(E)-4-Chlorobut-2-enoic acid (cas: 26340-58-9) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Application In Synthesis of (E)-4-Chlorobut-2-enoic acid

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Solvatochromism of heteroaromatic compounds: XXVIII. Factors affecting the nonspecific solvatochromic effect in the UV spectra of aromatic nitro compounds in aprotic protophilic solvents was written by Vokin, A. I.;Shulunova, A. M.;Aksamentova, T. N.;Bozhenkov, G. V.;Turchaninov, V. K.. And the article was included in Russian Journal of General Chemistry in 2006.Application of 698-01-1 This article mentions the following:

Examination of the UV spectra of a large series of solvatochromic indicators of the general formula 1-X-4-NO₂-C₆H₄ in aprotic solvents confirmed the proportionality between the dipole moments of these compounds in the ground (渭_g) and first electronically excited (¹A₁, 渭_e) states: 渭_e = r_渭渭_g. The coefficient r_渭 was determined by applying the equation of the Bakhshiev-Bilot-Kawski solvatochromism theory both to nonspecifically solvated mols. and to their H complexes with aprotic protophilic solvents. An anisotropy of the electron redistribution was revealed for low-symmetry 1-substituted 2,4-dinitrobenzenes. The r_渭 value obtained allowed the calculation of the Kamlet-Taft empirical solvatochromic parameter 蟺* on the basis of generalized characteristics of the solvent. In the experiment, the researchers used many compounds, for example, 2-Chloro-N,N-dimethylaniline (cas: 698-01-1Application of 698-01-1).

2-Chloro-N,N-dimethylaniline (cas: 698-01-1) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Application of 698-01-1

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics