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Chemical structure of BMS-955176 free base

GB62251

BMS-955176 free base

Also known as 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

GSK3532795, also known as BMS-955176, is a potent, orally active, second-generation HIV-1 maturation inhibitor (MI) that advanced through phase IIb clinical trials

ChemicalCAS1392312-45-6MW691.028FormulaC42H62N2O4S
CAS number
1392312-45-6
Molecular weight
691.028
Formula
C42H62N2O4S
Solubility
Soluble in DMSO
InChIKey
XDMUFNNPLXHNKA-ZTESCHFWSA-N
Catalogue number
GB62251
Brand
GLPBIO
Computed properties PubChem CID 60152109 · XLogP 6.5 · TPSA 95.1 Ų · H-bond donors 2
XLogP
6.5
TPSA
95.1 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
49

SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7

Computed descriptors from PubChem (CID 60152109), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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