ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063090
CHEMBL2063090
Compound Name GRAZOPREVIR
ChEMBL Synonyms GRAZOPREVIR
Max Phase 4 (Approved)
Trade Names
Molecular Formula C38H50N6O9S

Additional synonyms for CHEMBL2063090 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N5C[C@@H](C[ ...
Download SMILES
Standard InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-1 ...
Download InChI
Standard InChI Key OBMNJSNZOWALQB-NCQNOWPTSA-N

Sources

  • Orange Book
  • Patent Bioactivity Data
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2063090

Molecule Features

CHEMBL2063090 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Hepatitis C virus serine protease, NS3/NS4A inhibitor Hepatitis C virus serine protease, NS3/NS4A FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4ClinicalTrials
FDA
ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov GRAZOPREVIR
The Cochrane Collaboration GRAZOPREVIR

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
766.9 766.336 3.3 7 195.22 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 3 2 15 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.48 1.08 4.37 2.42 2 54 0.35

Structural Alerts

There are 6 structural alerts for CHEMBL2063090. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBMNJSNZOWALQB-NCQNOWPTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063090



ChEBI 132975
DrugBank DB11575
DrugCentral 5081
EPA CompTox Dashboard DTXSID50159234
FDA SRS 8YE81R1X1J
IBM Patent System DD4E9E91479D7D5D12FDF3291CC32015
LINCS LSM-45592
MolPort MolPort-044-559-847
Nikkaji J3.213.950G
PDBe SUE
PharmGKB PA166163437
PubChem 44603531
PubChem: Thomson Pharma 163501421
SureChEMBL SCHEMBL2175313
ZINC ZINC000095551509

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OBMNJSNZOWALQB-NCQNOWPTSA-N spacer
spacer