GRAZOPREVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Mixture
ATC J05AP11
UNII 8YE81R1X1J
EPA CompTox DTXSID50159234

Structure

InChI Key OBMNJSNZOWALQB-NCQNOWPTSA-N
Smiles 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
InChI
InChI=1S/C38H50N6O9S/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)/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

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor 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
- 0.021-2 - 0.07-30 98.8
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- 0.021-2 - 0.07-30 98.8
Enzyme Protease Serine protease
- 0.07-12 - 0.07-30 98.8
Unclassified protein
- - - 0.14-12 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
0.2-261 2 - 49 98.8
Hepatitis C virus (isolate BK)
- - - 0.02-12 -
Hepatitis C virus (isolate Con1)
- 7.4 - - -
Hepatitis C virus (isolate NZL1)
- - - 0.7 -
Hepatitis C virus subtype 1a
0.3-0.6 0.007-7 - - -
Hepatitis C virus subtype 1b
0.3-1.5 0.004-12 - - -
Hepatitis C virus subtype 2a
1.2-5.4 0.14 - - -
Hepatitis C virus subtype 2b
5 - - - -
Hepatitis C virus subtype 3a
7.2-13 0.69-0.75 - 0.2-30 -

Cross References

Resources Reference
ChEBI 132975
ChEMBL CHEMBL2063090
DrugBank DB11575
DrugCentral 5081
FDA SRS 8YE81R1X1J
PDB SUE
PharmGKB PA166163437
PubChem 71576667
SureChEMBL SCHEMBL2175313
ZINC ZINC000095551509
ChEMBL CHEMBL3039533
FDA SRS 4O2AB118LA
PubChem 71576667
SureChEMBL SCHEMBL18259662
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