DANOPREVIR

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 911Z9PCQ5F

Structure
InChI Key ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Smile CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H46FN5O9S
Molecular Weight 731.84
AlogP 3.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 180.52
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 51.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family Serine protease S29 regulatory subfamily
- 0 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- 0 - - -
Enzyme Protease Serine protease
- 0 - 45 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 3 D019698 ClinicalTrials
Hepatitis C 2 D006526 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 850876-88-9
ChEMBL CHEMBL258734
DrugBank DB11779
FDA SRS 911Z9PCQ5F
PubChem 11285588
SureChEMBL SCHEMBL2289034
ZINC ZINC000029058869
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