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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL599872
CHEMBL599872
Compound Name VANIPREVIR
ChEMBL Synonyms VANIPREVIR | MK-7009
Max Phase 3
Trade Names
Molecular Formula C38H53N5O9S

Additional synonyms for CHEMBL599872 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H ...
Download SMILES
Standard InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-1 ...
Download InChI
Standard InChI Key HPAPGONEMPZXMM-ONAXAZCASA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL599872

Molecule Features

CHEMBL599872 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HEPATITIS CD006526EFO:0003047HEPATITIS C INFECTION1ClinicalTrials
HEPATITIS C, CHRONICD019698EFO:0004220CHRONIC HEPATITIS C INFECTION1ClinicalTrials

Clinical Data

ClinicalTrials.gov VANIPREVIR
The Cochrane Collaboration VANIPREVIR

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
755.9 755.3564 3.93 7 188.89 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 1 14 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.49 - 3.61 1.66 1 53 0.35

Structural Alerts

There are 6 structural alerts for CHEMBL599872. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPAPGONEMPZXMM-ONAXAZCASA-N
Wikipedia Vaniprevir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL599872



BindingDB 50326055
Brenda 19232
IBM Patent System A1F26566404BE0271884B1316AEC2DE3
PubChem 46228924
SureChEMBL SCHEMBL3263999
ZINC ZINC000096174226

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