ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3391662
CHEMBL3391662
Compound Name PARITAPREVIR
ChEMBL Synonyms ABT-450 | PARITAPREVIR
Max Phase 4 (Approved)
Trade Names
Molecular Formula C40H43N7O7S

Additional synonyms for CHEMBL3391662 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cnc(cn1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4 ...
Download SMILES
Standard InChI InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16- ...
Download InChI
Standard InChI Key UAUIUKWPKRJZJV-QPLHLKROSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL3391662

Molecule Features

CHEMBL3391662 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
DailyMed
InfectionD007239EFO:0000544infection1ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection2ClinicalTrials

Clinical Data

ClinicalTrials.gov PARITAPREVIR
The Cochrane Collaboration PARITAPREVIR

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
765.9 765.2945 3.64 7 189.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 1 14 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.41 4.44 5.12 3.17 4 55 0.19

Structural Alerts

There are 5 structural alerts for CHEMBL3391662. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UAUIUKWPKRJZJV-QPLHLKROSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3391662



DrugBank DB09297
DrugCentral 4913
FDA SRS OU2YM37K86
MolPort MolPort-039-137-482
Nikkaji J3.361.353I
PharmGKB PA166163410
PubChem 45110509
PubChem: Thomson Pharma 92299426
SureChEMBL SCHEMBL3069964
ZINC ZINC000197964623

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