U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C38H50N6O9S
Molecular Weight 766.903
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GRAZOPREVIR ANHYDROUS

SMILES

[H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N3C[C@@]([H])(C[C@H]3C(=O)N[C@@]4(C[C@@]4([H])C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC7=CC(OC)=CC=C7N=C6CCCCC2)C(C)(C)C

InChI

InChIKey=OBMNJSNZOWALQB-NCQNOWPTSA-N
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

HIDE SMILES / InChI
Molecular Formula C38H50N6O9S
Molecular Weight 766.903
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 08:40:38 UTC 2023
Edited
by admin
on Sat Dec 16 08:40:38 UTC 2023
Record UNII
8YE81R1X1J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GRAZOPREVIR ANHYDROUS
Common Name English
MK-5172
Code English
CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-
Systematic Name English
MK-5172 ANHYDROUS
Code English
GRAZOPREVIR COMPONENT OF ZEPATIER
Common Name English
ZEPATIER COMPONENT OF GRAZOPREVIR
Common Name English
Grazoprevir [WHO-DD]
Common Name English
grazoprevir [INN]
Common Name English
GRAZOPREVIR [MI]
Common Name English
Classification Tree Code System Code
NDF-RT N0000182639
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
Code System Code Type Description
SMS_ID
100000160903
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
CAS
1350514-68-9
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
NDF-RT
N0000190114
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY Cytochrome P450 3A Inhibitors [MoA]
INN
9857
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
MERCK INDEX
m11947
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
FDA UNII
8YE81R1X1J
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
EVMPD
SUB174126
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
CAS
1206524-75-5
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
SUPERSEDED
NCI_THESAURUS
C175724
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
RXCUI
1871173
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
CAS
1356446-42-8
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
SUPERSEDED
EPA CompTox
DTXSID50159234
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
NDF-RT
N0000182638
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY HCV NS3/4A Protease Inhibitors [MoA]
PUBCHEM
44603531
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
DAILYMED
8YE81R1X1J
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY
NDF-RT
N0000190113
Created by admin on Sat Dec 16 08:40:38 UTC 2023 , Edited by admin on Sat Dec 16 08:40:38 UTC 2023
PRIMARY Breast Cancer Resistance Protein Inhibitors [MoA]
Related Record Type Details
HCV NS3-4A SERINE PROTEASE
TARGET -> INHIBITOR
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
IC50
BSEP
TRANSPORTER -> INHIBITOR
IC50
ABCC-4
TRANSPORTER -> INHIBITOR
IC50
OATP-8
TRANSPORTER -> INHIBITOR
IC50
OATP-8
TRANSPORTER -> SUBSTRATE
OATP1B1
TRANSPORTER -> INHIBITOR
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 2C8
METABOLIC ENZYME -> INHIBITOR
IC50
Structure of GRAZOPREVIR
SOLVATE->ANHYDROUS
MRP-3
TRANSPORTER -> SUBSTRATE
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INHIBITOR
IC50
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
OATP1B1
TRANSPORTER -> SUBSTRATE
Structure of GRAZOPREVIR
SALT/SOLVATE -> PARENT
MRP-2
TRANSPORTER -> INHIBITOR
IC50
Related Record Type Details
Structure of (33R,35S,91R,92R,5S)-5-(TERT-BUTYL)-17-METHOXY-4,7-DIOXO-2,8-DIOXA-6-AZA-1(2,3)-QUINOXALINA-3(3,1)-PYRROLIDINA-9(1,2)-CYCLOPROPANACYCLOTETRADECAPHANE-35-CARBOXAMIDE
METABOLITE -> PARENT
Structure of GRAZOPREVIR METABOLITE M-10
METABOLITE -> PARENT
MAJOR
FECAL
Related Record Type Details
Structure of GRAZOPREVIR ANHYDROUS
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Volume of Distribution PHARMACOKINETIC
Biological Half-life PHARMACOKINETIC
Tmax PHARMACOKINETIC ORAL ADMINISTRATION

NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966