Tag: 100-200

Novel Benzoxazin-3-one Derivatives: Design, Synthesis, Molecular Modeling, Anti-HIV-1 and Integrase Inhibitory Assay was written by Safakish, Mahdieh;Hajimahdi, Zahra;Vahabpour, Rouhollah;Zabihollahi, Rezvan;Zarghi, Afshin. And the article was included in Medicinal Chemistry (Sharjah, United Arab Emirates) in 2020.Safety of 1-(Chloromethyl)-3-methylbenzene This article mentions the following:

Integrase is a validated drug target for anti-HIV-1 therapy. The second generation integrase inhibitors display 蟺-stacking interaction ability with 3′-end nucleotide as a streamlined metal chelating pharmacophore. In this study, we introduced benzoxazin-3-one scaffold for integrase inhibitory potential as bioisostere replacement strategy of 2-benzoxazolinone. Mol. modeling studies revealed that amide functionality alongside oxadiazole heteroatoms and sulfur in the second position of oxadiazole ring could mimic the metal chelating pharmacophore. The halobenzyl ring occupies hydrophobic site created by the cytidylate nucleotide (DC-16). The most potent and selective compound displayed 110渭M IC₅₀ with a selectivity index of more than 2. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Safety of 1-(Chloromethyl)-3-methylbenzene).

1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9) 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.Safety of 1-(Chloromethyl)-3-methylbenzene

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

Indolinyl-Thiazole Based Inhibitors of Scavenger Receptor-BI (SR-BI)-Mediated Lipid Transport was written by Dockendorff, Chris;Faloon, Patrick W.;Yu, Miao;Youngsaye, Willmen;Penman, Marsha;Nieland, Thomas J. F.;Nag, Partha P.;Lewis, Timothy A.;Pu, Jun;Bennion, Melissa;Negri, Joseph;Paterson, Conor;Lam, Garrett;Dandapani, Sivaraman;Perez, Jose R.;Munoz, Benito;Palmer, Michelle A.;Schreiber, Stuart L.;Krieger, Monty. And the article was included in ACS Medicinal Chemistry Letters in 2015.Product Details of 1711-11-1 This article mentions the following:

A potent class of indolinyl-thiazole based inhibitors of cellular lipid uptake mediated by scavenger receptor, class B, type I (SR-BI) was identified via a high-throughput screen of the National Institutes of Health Mol. Libraries Small Mol. Repository (NIH MLSMR) in an assay measuring the uptake of the fluorescent lipid DiI from HDL particles. This class of compounds is represented by ML278 (I), a potent (average IC₅₀ = 6 nM) and reversible inhibitor of lipid uptake via SR-BI. ML278 is a plasma-stable, noncytotoxic probe that exhibits moderate metabolic stability, thus displaying improved properties for in vitro and in vivo studies. Strikingly, ML278 and previously described inhibitors of lipid transport share the property of increasing the binding of HDL to SR-BI, rather than blocking it, suggesting there may be similarities in their mechanisms of action. In the experiment, the researchers used many compounds, for example, 3-Cyanobenzoyl chloride (cas: 1711-11-1Product Details of 1711-11-1).

3-Cyanobenzoyl chloride (cas: 1711-11-1) belongs to organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Product Details of 1711-11-1

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

Can electrochemical oxidation techniques really decontaminate saline dyes wastewater? was written by Ramjaun, Sadiqua N.;Wang, Zhaohui;Yuan, Ruixia;Liu, Jianshe. And the article was included in Journal of Environmental Chemical Engineering in 2015.HPLC of Formula: 698-01-1 This article mentions the following:

Formation of toxic chlorinated organic byproducts is of great concern when selecting electrochem. oxidation (EO) as decontamination technol. for saline dye wastewater, but still not verified. To test the applicability of EO, methyl orange (MO) was used as a model dye for anodic contact glow discharge electrolysis (CGDE) and conventional electrolysis (CE) in the presence of chloride. The degradation kinetics and organic intermediates were analyzed. In the presence of chloride, the rates of dye degradation were significantly increased as CGDE and CE were applied. CE resulted in higher mineralization efficiency than CGDE which needs much energy input. Several refractory chlorinated aromatic and even aliphatic compounds were identified during MO degradation, as well as the other anthraquinone dye, alizarin red S (AR). Therefore, the issues of toxic chlorinated byproducts and energy cost should be preferentially evaluated prior to the selection of EO technologies. In the experiment, the researchers used many compounds, for example, 2-Chloro-N,N-dimethylaniline (cas: 698-01-1HPLC of Formula: 698-01-1).

2-Chloro-N,N-dimethylaniline (cas: 698-01-1) 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. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.HPLC of Formula: 698-01-1

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

Systematic Evaluation of Sulfoxides as Catalysts in Nucleophilic Substitutions of Alcohols was written by Motsch, Sebastian;Schuetz, Christian;Huy, Peter H.. And the article was included in European Journal of Organic Chemistry in 2018.Safety of Methyl 2-chloro-2-phenylacetate This article mentions the following:

Herein, a method for the nucleophilic substitution (S_N) of benzyl alcs. yielding chloro alkanes is introduced that relies on aromatic sulfoxides as Lewis base catalysts (down to 1.5 mol-%) and benzoyl chloride (BzCl) as reagent. A systematic screening of various sulfoxides and other sulfinyl containing Lewis bases afforded (2-methoxyphenyl)methyl sulfoxide as optimal catalyst. In contrast to reported formamide catalysts, sulfoxides also enable the application of plain acetyl chloride (AcCl) as reagent. In addition, it was demonstrated that weakly electrophilic carboxylic acid chlorides like BzCl promote Pummerer rearrangement of sulfoxides already at room temperature This side-reaction also provided the explanation, why sulfoxide catalyzed S_N-reactions of alcs. do not allow the effective production of aliphatic and electron deficient chloro alkanes. Comparison experiments provided further insight into the reaction mechanism. In the experiment, the researchers used many compounds, for example, Methyl 2-chloro-2-phenylacetate (cas: 7476-66-6Safety of Methyl 2-chloro-2-phenylacetate).

Methyl 2-chloro-2-phenylacetate (cas: 7476-66-6) 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. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Safety of Methyl 2-chloro-2-phenylacetate

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

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

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

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

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

伪₂ Adrenoceptor Agonists as Potential Analgesic Agents. 3. Imidazolylmethylthiophenes was written by Boyd, Robert E.;Rasmussen, C. Royce;Press, Jeffery B.;Raffa, Robert B.;Codd, Ellen E.;Connelly, Charlene D.;Li, Quan S.;Martinez, Rebecca P.;Lewis, Martin A.;Almond, Harold R.;Reitz, Allen B.. And the article was included in Journal of Medicinal Chemistry in 2001.COA of Formula: C5H2Cl2O2S This article mentions the following:

A series of imidazolylmethylthiophenes has been prepared and evaluated as ligands for the 伪₂ adrenoceptor. These compounds were tested in two animal models that are predictive of analgesic activity in humans. The 3-thienyl compounds were generally the most potent, particularly those with substitution in the 4-position. A subset of the most active compounds was further evaluated for adverse cardiovascular effects in the anesthetized rat model. In addition to excellent binding at the 伪_2D adrenoceptor, the 4-bromo analogs I [R = H, Me] were very active in the rat abdominal irritant test (RAIT) with ED₅₀ doses of 0.38 and 0.31 mg/kg, resp. A pharmacophore model based on the biol. activity of the present series, dexmedetomidine and its conformationally restrained analogs was constructed. In the experiment, the researchers used many compounds, for example, 2,5-Dichlorothiophene-3-carboxylic acid (cas: 36157-41-2COA of Formula: C5H2Cl2O2S).

2,5-Dichlorothiophene-3-carboxylic acid (cas: 36157-41-2) 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. 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.COA of Formula: C5H2Cl2O2S

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