birabresib
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
Molecular Identity
birabresib
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID: 9936746
Birabresib (OTX-015) is a potent bromodomain (BRD2/3/4) inhibitor.
2D Structure
Properties
C25H22ClN5O2S
Molecular Formula
492.00
Molecular Weight
g/mol
491.1183
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
770
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
birabresib202590-98-5MK-8628OTX-015 anhydrousY-803 anhydrousOTX015 ANHYDROUSX40LKS49S36H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-DTXSID7011039376H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-birabresibum2-((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)-N-(4-hydroxyphenyl)-acetamide dehydrate2-[(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]-N-(4-hydroxyphenyl)-acetamide dehydrateRefChem:1050696DTXCID001535612
Data from PubChem (NCBI)
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