CHEBI:83406 - MS-417

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ChEBI Name MS-417 ChEBI ID CHEBI:83406 Definition A member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds Stars This entity has been manually annotated by the ChEBI Team. Submitter Anonymous Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H19ClN4O2S Net Charge 0 Average Mass 414.90800 Monoisotopic Mass 414.09172 InChI 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 InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 ChEBI Ontology Outgoing MS-417 (CHEBI:83406) is a methyl ester (CHEBI:25248) MS-417 (CHEBI:83406) is a monochlorobenzenes (CHEBI:83403) MS-417 (CHEBI:83406) is a thienotriazolodiazepine (CHEBI:84232) MS-417 (CHEBI:83406) is enantiomer of MS-566 (CHEBI:84982) Incoming MS-566 (CHEBI:84982) is enantiomer of MS-417 (CHEBI:83406) IUPAC Name methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate Synonym Source MS417 SUBMITTER Manual Xref Database 0S6 PDBeChem View more database links Registry Number Type Source 11632269 Reaxys Registry Number Reaxys Citation Type Source 22645123 PubMed citation Europe PMC Last Modified 06 March 2015