GRAZOPREVIR

Search structure
Synonyms:
Status: Approved (2016)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AP11
UNII: 8YE81R1X1J

Structure
InChI Key RXSARIJMSJWJLZ-CIAYNJNFSA-N
Smile C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.O
InChI
InChI=1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H52N6O10S
Molecular Weight 784.93
AlogP 3.3
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 195.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 54.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A inhibitor FDA
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
- 0-2 - 0 99
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- 0-2 - 0 99
Enzyme Protease Serine protease
- 0-12 - 0 99
Unclassified protein
- - - 0-12 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 4 D019698 ClinicalTrials
Hepatitis C 3 D006526 ClinicalTrials

Related Entries

Scaffolds

Mixture

Cross References

Resources Reference
CAS NUMBER 1350514-68-9
ChEBI 132975
ChEMBL CHEMBL2063090
DrugBank DB11575
DrugCentral 5081
EPA CompTox DTXSID50159234
FDA SRS 8YE81R1X1J
PDB SUE
PharmGKB PA166163437
PubChem 71576667
SureChEMBL SCHEMBL2175313
ZINC ZINC000095551509
CAS NUMBER 1350514-68-9
ChEMBL CHEMBL3039533
EPA CompTox DTXSID00159229
FDA SRS 4O2AB118LA
PubChem 71576667
SureChEMBL SCHEMBL18259662
CONTENTS