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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL231813
CHEMBL231813
Compound Name TELAPREVIR
ChEMBL Synonyms D-Telaprevir | TELAPREVIR | INCIVO | MP-424 | VRT-111950 | INCIVEK | VX-950
Max Phase 4 (Approved)
Trade Names INCIVO | INCIVEK
Molecular Formula C36H53N7O6

Additional synonyms for CHEMBL231813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C ...
Download SMILES
Standard InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40 ...
Download InChI
Standard InChI Key BBAWEDCPNXPBQM-GDEBMMAJSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL231813

Molecule Features

CHEMBL231813 compound icon
Drug Type:Oligopeptide Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y 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 CD006526EFO:0003047hepatitis C infection3ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection3ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
ThrombocytopeniaD013921HP:0001873thrombocytopenia2ClinicalTrials

Clinical Data

ClinicalTrials.gov TELAPREVIR
The Cochrane Collaboration TELAPREVIR

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
679.9 679.4057 2.45 13 179.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 13 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.84 .32 4.36 4.36 1 49 0.23

Structural Alerts

There are 8 structural alerts for CHEMBL231813. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AP - Antivirals for treatment of HCV infections
J05AP02 - telaprevir

ChemSpider ChemSpider:BBAWEDCPNXPBQM-GDEBMMAJSA-N
Wikipedia Telaprevir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL231813



BindingDB 50326056
Brenda 7758
ChEBI 68595
ChemicalBook CB41519837
DrugBank DB05521
DrugCentral 4173
eMolecules 36762442 36759428
EPA CompTox Dashboard DTXSID40193304
FDA SRS 655M5O3W0U
Guide to Pharmacology 7871
Human Metabolome Database HMDB0015616
IBM Patent System E331D5FE80F21CABD9D85F9F0D0CA170
MolPort MolPort-006-170-103
Nikkaji J2.688.102A
PharmGKB PA165958354
PubChem 3010818
PubChem: Drugs of the Future 49684228
PubChem: Thomson Pharma 16347884 14839657
SureChEMBL SCHEMBL183996
ZINC ZINC000003992480

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