BMS-955176

Category	Human immunodeficiency Virus (HIV)
CAS	1392312-45-6
Description	BMS-955176 is the second generation HIV-1 maturation inhibitor.

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Product Information

Synonyms	BMS-955176 free base\|BMS-955176\|UNII-4CA9IAU7RJ\|4CA9IAU7RJ\|GSK3532795\|1392312-45-6\|1392312-45-6 (free base)\|GSK-3532795\|CHEMBL3827379\|SCHEMBL12697862\|BMS-955176 TFA\|EX-A3677\|BDBM50450015\|BMS955176\|DB15193\|2097784-79-5\|AC-36687\|HY-112714\|CS-0062829\|4((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)3a-((2-(1,1-Dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13boctadecahydro1Hcyclopenta[a]chrysen-9-yl)benzoic Acid\|4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid\|4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid\|4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(1,1-dioxido-4-thiomorpholinyl)ethyl]amino]-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1H-cyclopenta[a]chrysen-9-yl]-benzoic acid\|4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid\|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\|4a?(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)a?a-((2-(1,1-Dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13boctadecahydroa?Ha'cyclopenta[a]chrysen-9-yl)benzoic Acid\|Benzoic acid, 4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-
IUPAC Name	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
Molecular Weight	691
Molecular Formula	C42H62N2O4S
Canonical SMILES	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7
InChI	InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
InChIKey	XDMUFNNPLXHNKA-ZTESCHFWSA-N
Boiling Point	780.7±60.0 °C at 760 mmHg
Purity	≥98% (HPLC)
Density	1.2±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Store lyophilized at -20°C, keep desiccated. In lyophilized form, the chemical is stable for 36 months. In solution, store at -20°C and use within 3 months to prevent loss of potency. Aliquot to avoid multiple freeze/thaw cycles.
Complexity	1440
Exact Mass	690.44302964
In Vitro	GSK3532795 exhibits Kds of 3.2 ± 0.6, 4.3 ± 2.0, 6.5 ± 2.2 and 33.6 ± 5.9 nM for HIV WT, HIV V362I, HIV V370A, HIV ΔV370, respectively.
Target	EC50: 1.9 nM (HIV-1 WT), 10.2 nM (HIV-1 WT(human serum)), 2.7 nM (HIV-1 V370A), 13 nM (HIV-1 ΔV370)
XLogP3-AA	6.5