VANIPREVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII CV3X74AO1H

Structure

InChI Key KUQWGLQLLVFLSM-ONAXAZCASA-N
Smiles CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChI
InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H53N5O9S
Molecular Weight 755.93
AlogP 3.67
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 180.52
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 53.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR 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
- - - 0.05-19 -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - 0.05-19 -
Unclassified protein
- - - 22-88 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
0.7-430 3-19 - 0.06 -
Hepatitis C virus (isolate BK)
- - - 0.05-88 -
Hepatitis C virus (isolate Con1)
- 19 - - -
Hepatitis C virus (isolate NZL1)
- - - 54 -
Hepatitis C virus JFH-1
- 9 - 0.9 -
Hepatitis C virus subtype 1a
1.6-5 - - 0.05-0.07 -
Hepatitis C virus subtype 1b
0.27-910 - - 0.06 -
Hepatitis C virus subtype 2a
15 - - 1 -
Hepatitis C virus subtype 2b
- - - 1.4 -
Hepatitis C virus subtype 3a
- - - 54 -
Homo sapiens
- 520 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL599872
FDA SRS CV3X74AO1H
PubChem 24765256
SureChEMBL SCHEMBL3263999
ZINC ZINC000096174226
CONTENTS