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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H38N4O7
Molecular Weight 554.6346
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-

SMILES

COC1=CC2=NC3=C(CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(O)=O)O3)C(C)(C)C)N=C2C=C1

InChI

InChIKey=IVROMYPOGKZNLP-FDOFPDFBSA-N
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1

HIDE SMILES / InChI
Molecular Formula C29H38N4O7
Molecular Weight 554.6346
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Description

MK-5172 (Grazoprevir) intermediate. Grazoprevir is a second generation NS3/4A protease inhibitor approved in the EU and the USA for the treatment of hepatitis C virus (HCV) genotypes 1 and 4 infections in adult patients in combination with elbasvir (C virus (HCV) NS5A inhibitor) as the fixed-dose combination product Zepatier with or without ribavirin.

Originator

Merck
238
Curator's Comment: # Merck

Approval Year

Unknown
149124
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Mon Mar 31 21:16:56 GMT 2025
Edited
by admin
on Mon Mar 31 21:16:56 GMT 2025
Record UNII
RU4QU6O6X6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-, (1AR,5S,8S,10R,22AR)-
Preferred Name English
5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-
Common Name English
Code System Code Type Description
PUBCHEM
46930991
Created by admin on Mon Mar 31 21:16:56 GMT 2025 , Edited by admin on Mon Mar 31 21:16:56 GMT 2025
PRIMARY
FDA UNII
RU4QU6O6X6
Created by admin on Mon Mar 31 21:16:56 GMT 2025 , Edited by admin on Mon Mar 31 21:16:56 GMT 2025
PRIMARY
CAS
1206524-85-7
Created by admin on Mon Mar 31 21:16:56 GMT 2025 , Edited by admin on Mon Mar 31 21:16:56 GMT 2025
PRIMARY
EPA CompTox
DTXSID20152954
Created by admin on Mon Mar 31 21:16:56 GMT 2025 , Edited by admin on Mon Mar 31 21:16:56 GMT 2025
PRIMARY
Related Record Type Details
Structure of 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-
ACTIVE MOIETY
NIH
NCATS
PRIVACY NOTICE
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