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BMS-961955

CAT: 0931-T70680-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70680-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1431328-92-5
Target
Others
Related Pathways
Others
Bioactivity
BMS-961955 is an allosteric inhibitor of the hepatitis C virus NS5B polymerase.
Smiles
C(=O)([C@@]12[C@@](C1)(C=3C(C=4N(C2)C=5C(C4C6CCCCC6)=CC=C(C(NS(=O)(=O)C7(C)CC7)=O)C5)=CC=C(F)C3)[H])N8C9CCC8CN(C)C9
Molecular Formula
C37H43FN4O4S
Molecular Weight
658.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 71548918
CAS Number1431328-92-5
PubChem CID71548918
IUPAC Name(8S,10R)-19-cyclohexyl-5-fluoro-N-(1-methylcyclopropyl)sulfonyl-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
Molecular FormulaC37H43FN4O4S
Molecular Weight658.8
XLogP5.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1380
SMILES
CC1(CC1)S(=O)(=O)NC(=O)C2=CC3=C(C=C2)C(=C4N3C[C@]5(C[C@H]5C6=C4C=CC(=C6)F)C(=O)N7C8CCC7CN(C8)C)C9CCCCC9
InChI
InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
InChIKey
CWSDSHIYVCDQNB-CYOAQLCUSA-N
Chemical Structure
2D Structure
2D structure of CID 71548918
CAS: 1431328-92-5
CID: 71548918
Formula: C37H43FN4O4S
MW: 658.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.8
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass658.29890520
Monoisotopic Mass658.29890520
Topological Polar Surface Area100 Ų
Heavy Atom Count47
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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