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· · COA & SDS available for every product · Same-day shipping on in-stock items MS417 - Moligand™ , Inhibitor of bromodomain containing 4, CAS No.M612089, Inhibitor of bromodomain containing 4
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Specifications & Purity
Moligand™
Mechanism of action
Inhibitor of bromodomain containing 4
Names and Identifiers Canonical Smiles COC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N INCHI 1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1 Isomeric SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C PubChem CID 59190723
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Thienodiazepines Subclass Not available Intermediate Tree Nodes Not available Direct Parent Thienodiazepines Alternative Parents 1,4-diazepines Chlorobenzenes Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Methyl esters Ketimines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Thieno-para-diazepine - Para-diazepine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Methyl ester - 1,2,4-triazole - Thiophene - Carboxylic acid ester - Ketimine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Imine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. External Descriptors methyl ester - monochlorobenzenes - thienotriazolodiazepine Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 414.900 g/mol XLogP3 3.900 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 4 Exact Mass 414.092 Da Monoisotopic Mass 414.092 Da Topological Polar Surface Area 97.600 Ų Heavy Atom Count 28 Formal Charge 0 Complexity 627.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 1 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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