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BMS-955176 HCl hydrate

CAT: 0931-T201949-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201949-01Size:10 mg
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CAS Number
2023798-97-0
Bioactivity
GSK3532795 (also known as BMS-955176) is a potent oral second-generation HIV-1 maturation inhibitor (MI) that has advanced to phase IIb clinical trials. This compound exhibits broad coverage against polymorphic viruses (EC50 < 15 nM, covering common polymorphisms representing 96.5% of HIV-1 subtype B) and demonstrates favorable pharmacokinetic properties in preclinical species.
Smiles
N(CCN1CCS(=O)(=O)CC1)[C@]23[C@@]([C@@]4([C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)C(=CC6)C7=CC=C(C(O)=O)C=C7)[H])[H])[H])([C@H](C(C)=C)CC3)[H].Cl.O
Molecular Formula
C42H65ClN2O5S
Molecular Weight
745.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzoic acid, 4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-, monohydrochloride, monohydrate
CAS Number2023798-97-0
PubChem CID134819859
IUPAC Name4-[(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;hydrate;hydrochloride
Molecular FormulaC42H65ClN2O5S
Molecular Weight745.5
Topological Polar Surface Area96.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count51
Formal Charge0
Complexity1440
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.O.Cl
InChI
InChI=1S/C42H62N2O4S.ClH.H2O/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);1H;1H2/t31-,33+,34-,35+,36+,39-,40+,41+,42-;;/m0../s1
InChIKey
YBXZLRMEOIDFCT-JMNTVBGTSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-, monohydrochloride, monohydrate
CAS: 2023798-97-0
CID: 134819859
Formula: C42H65ClN2O5S
MW: 745.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight745.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass744.4302720
Monoisotopic Mass744.4302720
Topological Polar Surface Area96.1 Ų
Heavy Atom Count51
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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