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Danoprevir

CAT: 1410-M16181-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M16181-04Size:25 mg
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Description
A potent, highly selective, orally available, peptidomimetic HCV NS3/4A protease inhibitor with IC50 of 0.2-0.4 nM (GT1a, 1b, 4, 5 and 6), 1.6 nM (GT2b) .
CAS Number
850876-88-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
731.8312
Molecular Formula
C35H46FN5O9S
Notes
Research use only, not for human use.
Receptor
HCVNS3/4Aprotease

Chemical Information

Danoprevir

Danoprevir is a keratan 6'-sulfate and an azamacrocycle.

CAS Number850876-88-9
PubChem CID11285588
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Molecular FormulaC35H46FN5O9S
Molecular Weight731.8
XLogP3.3
Topological Polar Surface Area189
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count51
Formal Charge0
Complexity1530
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6
InChI
InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
InChIKey
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Chemical Structure
2D Structure
2D structure of Danoprevir
CAS: 850876-88-9
CID: 11285588
Formula: C35H46FN5O9S
MW: 731.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight731.8
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass731.30002740
Monoisotopic Mass731.30002740
Topological Polar Surface Area189 Ų
Heavy Atom Count51
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B2184-1Danoprevir

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