Month: December 2022

Pharmacophore mapping approach for drug target identification: a chemical synthesis and in silico study on novel thiadiazole compounds was written by Meshram, Rohan J.;Baladhye, Vijay B.;Gacche, Rajesh N.;Karale, Bhausaheb K.;Gaikar, Rajendra B.. And the article was included in Journal of Clinical and Diagnostic Research in 2017.Synthetic Route of C7H3Cl2NS This article mentions the following:

Introduction: Compounds containing thiadiazole moiety are cognized to possess with variety of clin. and therapeutic activity. Finding a suitable drug target for newly synthesized compounds remain a major bottle neck in current high throughout medicinal chem. era. Aim: To effectively synthesize di substituted thiadiazole compounds and demonstrate drug target identification using an in silico pharmacophore probing approach. Moreover, we also aim to validate the suitability of identified drug target. Materials and Methods: A cost-effective and environmental friendly chem. synthesis scheme for production of di substituted thiadiazole compounds was employed. Target identification was conducted by Pharmmapper software. Validation was accomplished by performing mol. docking and further Mol. Hydrophobic Potential (MHP) anal. Results: Pharmacophore probing base approach identified hepatocyte growth factor receptor (c-Met) as a suitable biol. target for newly synthesized compounds Binding free energy values indicate that compound 4b, 4e, 4g and 4h has tremendous potential to be further used as lead compound to design selective inhibitors of c-Met receptor. MHP data from current study supports the possibility that hydrophobic contacts might act as major factor stabilizing thiadiazole- c-Met complex. Moreover, in silico observations of current study are in absolute accordance with previously described in vitro and crystallog. anal. Conclusion: We demonstrate that thiadiazole compounds synthesized in current investigation has high potential to act in modulation of hepatocyte growth factor receptor (c-Met) activity and thereby act as putative therapeutic agent in cancer therapy. In the experiment, the researchers used many compounds, for example, 2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1Synthetic Route of C7H3Cl2NS).

2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1) 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. 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).Synthetic Route of C7H3Cl2NS

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

Design, synthesis and antihypertensive evaluation of novel codrugs with combined angiotensin type 1 receptor antagonism and neprilysin inhibition was written by Mascarello, Alessandra;Azevedo, Hatylas;Ferreira, Marcos Antonio Junior;Ishikawa, Eloisa Eriko;Guimaraes, Cristiano Ruch Werneck. And the article was included in European Journal of Pharmaceutical Sciences in 2021.SDS of cas: 76-83-5 This article mentions the following:

We describe here the discovery of novel dual-acting antihypertensive codrugs combining pharmacophores with angiotensin type 1 (AT1) receptor antagonism and neprilysin (NEP) inhibition. Specifically, the codrugs combine the AT1 antagonists losartan or its carboxylic acid active metabolite (E-3174) with selected monocarboxylic acid NEP inhibitors through a cleavable linker. The resulting codrugs exhibited high rates of in vitro conversion into the active mols. upon incubation with human/rat liver S9 fractions and in vivo conversion after oral administration in rodents. Moreover, the acute effects of one of the designed codrugs (3b) was confirmed at the doses of 10, 30 and 60 mg/kg p.o. in the spontaneous hypertensive rat (SHR) model, showing better antihypertensive response over 24 h than the administration of an equivalent fixed-dose combination of 15 mg/kg of losartan and 14 mg/kg of the same NEP inhibitor used in 3b. The results demonstrate that the codrug approach is a plausible strategy to develop a single mol. entity with combined AT1 and NEP activities, aiming at achieving improved pharmacokinetics, efficacy and dosage convenience, as well as reduced drug-drug interaction for hypertension patients. In addition, the developability of the codrug should be comparable to the one of marketed AT1 antagonists, most of them prodrugs, but bearing only the AT1 pharmacophore. In the experiment, the researchers used many compounds, for example, (Chloromethanetriyl)tribenzene (cas: 76-83-5SDS of cas: 76-83-5).

(Chloromethanetriyl)tribenzene (cas: 76-83-5) 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. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.SDS of cas: 76-83-5

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

Aromatic Chlorosulfonylation by Photoredox Catalysis was written by Majek, Michal;Neumeier, Michael;Jacobi von Wangelin, Axel. And the article was included in ChemSusChem in 2017.Safety of 3-(Trifluoromethyl)benzene-1-sulfonyl chloride This article mentions the following:

Visible-light photoredox catalysis enables the efficient synthesis of arenesulfonyl chlorides from anilines. The new protocol involves the convenient in situ preparation of arenediazonium salts (from anilines) and the reactive gases SO₂ and HCl (from aqueous SOCl₂). The photocatalytic chlorosulfonylation operates at mild conditions (room temperature, acetonitrile/water) with low catalyst loading. Various functional groups are tolerated (e.g., halides, azides, nitro groups, CF₃, SF₅, esters, heteroarenes). Theor. and exptl. studies support a photoredox-catalysis mechanism. In the experiment, the researchers used many compounds, for example, 3-(Trifluoromethyl)benzene-1-sulfonyl chloride (cas: 777-44-6Safety of 3-(Trifluoromethyl)benzene-1-sulfonyl chloride).

3-(Trifluoromethyl)benzene-1-sulfonyl chloride (cas: 777-44-6) 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. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Safety of 3-(Trifluoromethyl)benzene-1-sulfonyl chloride

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

Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes I and II from a natural product-based phenolic library was written by Davis, Rohan A.;Innocenti, Alessio;Poulsen, Sally-Ann;Supuran, Claudiu T.. And the article was included in Bioorganic & Medicinal Chemistry in 2010.Formula: C9H9ClO3 This article mentions the following:

We have investigated the enzyme inhibition characteristics of a natural product (NP)-based phenolic library against a panel of human carbonic anhydrases (hCAs, EC 4.2.1.1) which included hCAs I and II (cytosolic) and hCA VA/VB (mitochondrial isoforms). Most of these compounds were weak, micromolar inhibitors of the two cytosolic hCAs (K _Is >10 μM) but showed good hCA VA/VB inhibitory activity with inhibition constants in the range of 70-125 nM. The selectivity ratios for inhibiting the mitochondrial over the cytosolic isoforms for these phenol derivatives were in the range of 120-3800, making them the most isoform-selective compounds for inhibiting hCA VA/VB known to date. The CA VA/VB enzymes are involved in biosynthetic processes such as gluconeogenesis, lipogenesis and ureagenesis, and no pharmacol. inhibitors with good selectivity are currently available. Thus the NP inhibitors identified during these studies are excellent leads for obtaining even more effective compounds that selectively target mitochondrial hCAs, and also have the potential to be used as tools for understanding the physiol. processes that are regulated by the two mitochondrial CA isoforms. In the experiment, the researchers used many compounds, for example, Methyl 3-chloro-4-hydroxyphenylacetate (cas: 57017-95-5Formula: C9H9ClO3).

Methyl 3-chloro-4-hydroxyphenylacetate (cas: 57017-95-5) 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. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Formula: C9H9ClO3

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

One-pot cyclization and cleavage of peptides with N-terminal cysteine via the N,S-acyl shift of the N-2-[thioethyl]glycine residue was written by Wierzbicka, Magdalena;Waliczek, Mateusz;Dziadecka, Anna;Stefanowicz, Piotr. And the article was included in Journal of Organic Chemistry in 2021.Computed Properties of C19H15Cl This article mentions the following:

We developed a one-pot method for peptide cleavage from a solid support via the N,S-acyl shift of N-2-[thioethyl]glycine and transthioesterification using external thiols to produce cyclic peptides through native chem. self-ligation with the N-terminal cysteine. The feasibility of this methodol. is validated by the syntheses of model short peptides, including a tetrapeptide, the bicyclic sunflower trypsin inhibitor SFTI-1, and rhesus Θ-defensin RTD-1. Synthesis of the whole peptide precursor can be fully automated and proceeds without epimerization or dimerization. In the experiment, the researchers used many compounds, for example, (Chloromethanetriyl)tribenzene (cas: 76-83-5Computed Properties of C19H15Cl).

(Chloromethanetriyl)tribenzene (cas: 76-83-5) 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. 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.Computed Properties of C19H15Cl

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

Direct Amidation of N-Boc- and N-Cbz-Protected Amines via Rhodium-Catalyzed Coupling of Arylboroxines and Carbamates was written by Lim, Diane S. W.;Lew, Tedrick T. S.;Zhang, Yugen. And the article was included in Organic Letters in 2015.COA of Formula: C11H14ClNO2 This article mentions the following:

N-Boc- and N-Cbz-protected amines are directly converted into amides by a novel rhodium-catalyzed coupling of arylboroxines and carbamates, replacing the traditional two-step deprotection-condensation sequence. Both protected anilines and aliphatic amines are efficiently transformed into a wide variety of secondary benzamides, including sterically hindered and electron-deficient amides, as well as in the presence of acid-labile and reducible functional groups. In the experiment, the researchers used many compounds, for example, tert-Butyl (4-chlorophenyl)carbamate (cas: 18437-66-6COA of Formula: C11H14ClNO2).

tert-Butyl (4-chlorophenyl)carbamate (cas: 18437-66-6) 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.COA of Formula: C11H14ClNO2

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

Hierarchical Structure with Highly Ordered Macroporous-Mesoporous Metal-Organic Frameworks as Dual Function for CO₂ Fixation was written by Li, Zhenxing;Xing, Xiaofei;Meng, Dong;Wang, Zhengxu;Xue, Jingjing;Wang, Rui;Chu, Junmei;Li, Mingming;Yang, Yang. And the article was included in iScience in 2019.Quality Control of 1-(Chloromethyl)-3-methylbenzene This article mentions the following:

As a major greenhouse gas, the continuous increase of carbon dioxide (CO₂) in the atm. has caused serious environmental problems, although CO₂ is also an abundant, inexpensive, and nontoxic carbon source. Here, we use metal-organic framework (MOF) with highly ordered hierarchical structure as adsorbent and catalyst for chem. fixation of CO₂ at atm. pressure, and the CO₂ can be converted to the formate in excellent yields. Meanwhile, we have successfully integrated highly ordered macroporous and mesoporous structures into MOFs, and the macro-, meso-, and microporous structures have all been presented in one framework. Based on the unique hierarchical pores, high surface area (592 m²/g), and high CO₂ adsorption capacity (49.51 cm³/g), the ordered macroporous-mesoporous MOFs possess high activity for chem. fixation of CO₂ (yield of 77%). These results provide a promising route of chem. CO₂ fixation through MOF materials. In the experiment, the researchers used many compounds, for example, 1-(Chloromethyl)-3-methylbenzene (cas: 620-19-9Quality Control of 1-(Chloromethyl)-3-methylbenzene).

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

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

Exposure to environmental phenols and parabens, and relation to body mass index, eczema and respiratory outcomes in the Norwegian RHINESSA study was written by Vindenes, Hilde Kristin;Svanes, Cecilie;Lygre, Stein Haakon Laastad;Real, Francisco Gomez;Ringel-Kulka, Tamar;Bertelsen, Randi Jacobsen. And the article was included in Environmental Health (London, United Kingdom) in 2021.Category: chlorides-buliding-blocks This article mentions the following:

Many phenols and parabens are applied in cosmetics, pharmaceuticals and food, to prevent growth of bacteria and fungi. Whether these chems. affect inflammatory diseases like allergies and overweight is largely unexplored. We aimed to assess the associations of use of personal care products with urine biomarkers levels of phenols and paraben exposure, and whether urine levels (reflecting body burden of this chem. exposures) are associated with eczema, rhinitis, asthma, specific IgE and body mass index. Demographics, clin. variables, and self-report of personal care products use along with urine samples were collected concurrently from 496 adults (48% females, median age: 28 years) and 90 adolescents (10-17 years of age) from the RHINESSA study in Bergen, Norway. Urine biomarkers of triclosan (TCS), triclocarban (TCC), parabens and benzophenone-3, bisphenols and dichlorophenols (DCP) were quantified by mass spectrometry. Detection of the urine biomarkers varied according to chem. type and demographics. TCC was detected in 5% of adults and in 45% of adolescents, while Pr (PPB) and Me (MPB) parabens were detected in 95% of adults and in 94% (PPB) and 99% (MPB) of adolescents. Women had higher median urine concentrations of phenolic chems. and reported a higher frequency of use of personal care products than men. Urine concentration of MPB increased in a dose-dependent manner with increased frequency of use of several cosmetic products. Overall, urinary biomarker levels of parabens were lower in those with current eczema. The biomarker concentrations of bisphenol S was higher in participants with pos. specific IgE and females with current asthma, but did not differ by eczema or rhinitis status. MPB, ethylparaben (EPB), 2,4-DCP and TCS were inversely related to BMI in adults; interaction by gender were not significant. Reported frequency of use of personal care products correlated very well with urine biomarker levels of paraben and phenols. Several chems. were inversley related to BMI, and lower levels of parabens was observed for participants with current eczema. There is a need for further studies of health effects of chems. from personal care products, in particular in longitudinally designed studies. In the experiment, the researchers used many compounds, for example, 1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea (cas: 101-20-2Category: chlorides-buliding-blocks).

1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea (cas: 101-20-2) 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.Category: chlorides-buliding-blocks

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

Synthesis and biological activity of cyclic imide derivatives and related compounds was written by Ando, Iwao;Ohtsuka, Toshikazu;Miki, Nobuo;Takahashi, Toshio;Hayase, Yoshio;Hayashi, Yoshiyuki. And the article was included in Agricultural and Biological Chemistry in 1989.Synthetic Route of C6H5Cl2NO This article mentions the following:

Cyclic imides (imidazoles, phthalimides, phthalamates, isophthalimides) were prepared and their growth-inhibiting activity (in Lemna pausicostata) was related to their structure. All these compounds showed extremely high growth-inhibiting activity with duckweed, equal or better then oxadiazon. The imidazole series showed the highest activity. The activity was dependent on the structure of the imide moiety and on the substituents of the aryl moiety. In the experiment, the researchers used many compounds, for example, 5-Amino-2,4-dichlorophenol (cas: 39489-79-7Synthetic Route of C6H5Cl2NO).

5-Amino-2,4-dichlorophenol (cas: 39489-79-7) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Synthetic Route of C6H5Cl2NO

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

Novel indanyl-substituted imidazo[1,2-a]pyridines as potent reversible inhibitors of the gastric H⁺/K⁺-ATPase was written by Zimmermann, Peter Jan;Buhr, Wilm;Brehm, Christof;Palmer, Andreas Marc;Feth, Martin Philipp;Senn-Bilfinger, Joerg;Simon, Wolfgang-Alexander. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2007.Product Details of 59237-53-5 This article mentions the following:

A series of novel 8-indanylamino- and 8-indanyloxy-substituted imidazo[1,2-a]pyridines with reduced lipophilicity was synthesized from easily accessible starting compounds The anti-secretory activity of these compounds has been assessed in a competitive binding assay against H⁺/K⁺-ATPase from hog gastric mucosa. Some of the compounds proved to be potent inhibitors of the gastric acid pump. In the experiment, the researchers used many compounds, for example, Methyl 6-chloro-5-nitronicotinate (cas: 59237-53-5Product Details of 59237-53-5).

Methyl 6-chloro-5-nitronicotinate (cas: 59237-53-5) 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.Product Details of 59237-53-5

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