Tag: M.W=200-250

Hshieh, Fu-Yu published the artcilePredicted heats of combustion of some important organosilicon intermediates, Category: chlorides-buliding-blocks, the publication is Fire and Materials (2003), 27(1), 41-49, database is CAplus.

The predicted heats of combustion of 308 organosilicon intermediates are presented. The net and gross heats of combustion were predicted by using two previously developed empirical equations. These intermediates cover most of the important organosilicon compounds that are manufactured or used in the silicone industry.

Fire and Materials published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Category: chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Hess, U. published the artcileSynthesis of 4-aryl-1λ²,2λ⁴-dithia-3,4-diaza-buta-1,2-dienes, a new dithiadiazabutadiene system, Application of 4-Amino-2,6-dichlorobenzoic acid, the publication is Pharmazie (1994), 49(2-3), 121-5, database is CAplus and MEDLINE.

4-Aryl-1λ²,2λ⁴-dithia-3,4-diaza-buta-1,2-dienes, e.g. 2-O₂NC₆H₄NHN:S:S, as representatives of a dithiadiazabutadiene structure in which sulfur occupies a different oxidation number are synthesized by reaction of diazotated acceptor-substituted aryl- and hetarylamines with thiosulfates or disodium disulfide in strong acid solution For some examples a first pharmacol. test indicate an immune-stimulating effect. Anal. examination as well as as MNDO calculation which give some mechanistical insight, supplements the new synthesis.

Pharmazie published new progress about 5204-46-6. 5204-46-6 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Amine,Benzene, name is 4-Amino-2,6-dichlorobenzoic acid, and the molecular formula is C7H5Cl2NO2, Application of 4-Amino-2,6-dichlorobenzoic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Gevorgyan, Ashot published the artcileFormal C-H Carboxylation of Unactivated Arenes, SDS of cas: 637-07-0, the publication is Chemistry – A European Journal (2020), 26(27), 6064-6069, database is CAplus and MEDLINE.

A formal C-H carboxylation of unactivated arenes e.g., I using CO₂ in green solvents is described. The present strategy combines a sterically controlled Ir-catalyzed C-H borylation followed by a Cu-catalyzed carboxylation of the in situ generated organoboronates. The reaction is highly regioselective for the C-H carboxylation of unactivated arenes e.g., I (1,3-disubstituted and 1,2,3-trisubstituted benzenes, 1,2- or 1,4-sym. substituted benzenes, fluorinated benzenes and different heterocycles). The developed methodol. was applied to the late-stage C-H carboxylation of com. drugs and ligands.

Chemistry – A European Journal published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, SDS of cas: 637-07-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Doebelin, Christelle published the artcileDiscovery and Optimization of a Series of Sulfonamide Inverse Agonists for the Retinoic Acid Receptor-Related Orphan Receptor-a, Quality Control of 10543-42-7, the publication is Medicinal Chemistry (Sharjah, United Arab Emirates) (2019), 15(6), 676-684, database is CAplus and MEDLINE.

Background: Despite a massive industry endeavor to develop RORalpha-modulators for autoimmune disorders, there has been no indication of efforts to target the close family member RORa for similar indications. This may be due to the misconception that RORa is redundant to RORalpha, or the inherent difficulty in cultivating tractable starting points for RORa. RORa-selective modulators would be useful tools to interrogate the biol. of this understudied orphan nuclear receptor. Objective: The goal of this research effort was to identify and optimize synthetic ligands for RORa starting from the known LXR agonist T0901317. Methods: Fourty-five analogs of the sulfonamide lead (1) were synthesized and evaluated for their ability to suppress the transcriptional activity of RORa, RORalpha, and LXRa in cell-based assays. Analogs were characterized by 1H-NMR, 13C-NMR, and LC-MS anal. The pharmacokinetic profile of the most selective RORa inverse agonist was evaluated in rats with i.p. (i.p.) and per oral (p.o.)dosing. Results: Structure-activity relationship studies led to potent dual RORa/RORalpha inverse agonists as well as RORa-selective inverse agonists (20, 28). LXR activity could be reduced by removing the sulfonamide nitrogen substituent. Attempts to improve the potency of these selective leads by varying substitution patterns throughout the mol. proved challenging.

Medicinal Chemistry (Sharjah, United Arab Emirates) published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, Quality Control of 10543-42-7.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Aminarshad, Farzaneh published the artcileDesign, solvent-free synthesis and antibacterial activity evaluation of new coumarin sulfonamides, Computed Properties of 10543-42-7, the publication is Journal of the Iranian Chemical Society (2022), 19(2), 547-562, database is CAplus.

A simple cost-effective and green method was presented for the synthesis of coumarin bis sulfonamides I (R = 3-chlorophenyl, 4-methylphenyl, 2,4-dimethylphenyl, etc.), II (R¹ = 4-methoxyphenyl, 4-methylphenyl, 2-methoxyphenyl) and III (R² = 2,4-dimethylphenyl, 2-chlorophenyl). Seventeen novel coumarin sulfonamides I, II, III and IV were synthesized in good to high yield and purity in six steps starting from 2-amino thiazole, aniline, and 4-methoxy aniline. All of the reactions have been done under green conditions without using any hazardous solvent. Also, the anti-bacterial properties of the synthesized sulfonamides I, II, III and IV were investigated using two strains of Staphylococcus (gram-pos.) and Escherichia coli (gram-neg.) bacteria.

Journal of the Iranian Chemical Society published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, Computed Properties of 10543-42-7.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sykes, Thomas C. published the artcileSubstrate Wettability Influences Internal Jet Formation and Mixing during Droplet Coalescence, Application In Synthesis of 14799-93-0, the publication is Langmuir (2020), 36(32), 9596-9607, database is CAplus and MEDLINE.

The internal dynamics during the axisym. coalescence of an initially static free droplet and a sessile droplet of the same fluid are studied using both laboratory experiments and numerical simulations. A high-speed camera captured internal flows from the side, visualized by adding a dye to the free droplet. The numerical simulations employ the volume of fluid method, with the Kistler dynamic contact angle model to capture substrate wettability, quant. validated against the image-processed experiments It is shown that an internal jet can be formed when capillary waves reflected from the contact line create a small tip with high curvature on top of the coalesced droplet that propels fluid toward the substrate. Jet formation is found to depend on the substrate wettability, which influences capillary wave reflection; the importance of the advancing contact angle subordinated to that of the receding contact angle. It is systematically shown via regime maps that jet formation is enhanced by increasing the receding contact angle and by decreasing the droplet viscosity. Jets are seen at volume ratios very different from those accepted for free droplets, showing that a substrate with appropriate wettability can improve the efficiency of fluid mixing.

Langmuir published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is 0, Application In Synthesis of 14799-93-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Ahmed, Marawan published the artcileGPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds, Computed Properties of 637-07-0, the publication is Scientific Reports (2021), 11(1), 9510, database is CAplus and MEDLINE.

The current study describes the construction of various ligand-based machine learning models to be used for drug-repurposing against the family of G-Protein Coupled Receptors (GPCRs). In building these models, we collected > 500,000 data points, encompassing exptl. measured mol. association data of > 160,000 unique ligands against > 250 GPCRs. These data points were retrieved from the GPCR-Ligand Association (GLASS) database. We have used diverse mol. featurization methods to describe the input mols. Multiple supervised ML algorithms were developed, tested and compared for their accuracy, F scores, as well as for their Matthews correlation coefficient scores (MCC). Our data suggest that combined with mol. fingerprinting, ensemble decision trees and gradient boosted trees ML algorithms are on the accuracy border of the rather sophisticated deep neural nets (DNNs)-based algorithms. On a test dataset, these models displayed an excellent performance, reaching a �90% classification accuracy. Addnl., we showcase a few examples where our models were able to identify interesting connections between known drugs from the Drug-Bank database and members of the GPCR family of receptors. Our findings are in excellent agreement with previously reported exptl. observations in the literature. We hope the models presented in this paper synergize with the currently ongoing interest of applying machine learning modeling in the field of drug repurposing and computational drug discovery in general.

Scientific Reports published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Computed Properties of 637-07-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Baladi, Tom published the artcileSulfonylguanidine Derivatives as Potential Antimelanoma Agents, Recommanded Product: Coumarin-6-sulfonyl chloride, the publication is ChemMedChem (2020), 15(13), 1113-1117, database is CAplus and MEDLINE.

Sulfonylguanidines are interesting bioactive compounds with a broad range of applications in the treatment of different pathologies. 2-Aminobenzazole-based structures are well employed in the development of new anticancer drugs. Two series of novel N-benzazol-2-yl-N’-sulfonyl guanidine derivatives were synthesized with the sulfonylguanidine in either an extra- or intracyclic frame. They were evaluated for their antiproliferative activity against malignant melanoma tumor cells, thus allowing structure-activity relationships to be defined. Addnl., NCI-60 screening was performed for the best analog to study its efficiency against a panel of other cancer cell lines. The stability profile of this promising compound was then validated. During the synthetic process, an unexpected new deamidination of the sulfonylguanidine towards sulfonamide function was also identified.

ChemMedChem published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, Recommanded Product: Coumarin-6-sulfonyl chloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Nguyen, Tung Thanh published the artcileAminoquinoline-directed, cobalt-catalyzed carbonylation of sulfonamide sp² C-H bonds, SDS of cas: 10543-42-7, the publication is Chemical Communications (Cambridge, United Kingdom) (2017), 53(37), 5136-5138, database is CAplus and MEDLINE.

We report a method for cobalt-catalyzed, aminoquinoline-directed sp² C-H bond carbonylation of sulfonamides. The reactions proceed in a dichloroethane solvent, and employ diisopropyl azodicarboxylate as a carbon monoxide source, Mn(OAc)₂ as a cooxidant and potassium pivalate as a base. Halogen, ester, and amide functionalities are compatible with the reaction conditions. This method allows for a short and efficient synthesis of saccharin derivatives

Chemical Communications (Cambridge, United Kingdom) published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C9H5ClO4S, SDS of cas: 10543-42-7.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Zhang, Zhimin published the artcileDiscovery of novel coumarin derivatives as potent and orally bioavailable BRD4 inhibitors based on scaffold hopping, COA of Formula: C9H5ClO4S, the publication is Journal of Enzyme Inhibition and Medicinal Chemistry (2019), 34(1), 808-817, database is CAplus and MEDLINE.

The bromodomain and extra-terminal (BET) bromodomains, particularly BRD4, have been identified as promising therapeutic targets in the treatment of many human disorders such as cancer, inflammation, obesity, and cardiovascular disease. Recently, the discovery of novel BRD4 inhibitors has garnered substantial interest. Starting from scaffold hopping of the reported compound dihydroquinazolinone (PFI-1), a series of coumarin derivatives were designed and synthesized as a new chemotype of BRD4 inhibitors. Interestingly, the representative compounds exhibited potent BRD4 binding affinity and cell proliferation inhibitory activity, and especially displayed a favorable PK profile with high oral bioavailability (F = 49.38%) and metabolic stability (T_1/2 = 4.2 h), meaningfully making it as a promising lead compound for further drug development.

Journal of Enzyme Inhibition and Medicinal Chemistry published new progress about 10543-42-7. 10543-42-7 belongs to chlorides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Chloride,Sulfonyl chlorides,Ester, name is Coumarin-6-sulfonyl chloride, and the molecular formula is C28H41N7O4, COA of Formula: C9H5ClO4S.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics