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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105735
CHEMBL2105735
Compound Name ASUNAPREVIR
ChEMBL Synonyms ASUNAPREVIR | BMS-650032
Max Phase 3
Trade Names
Molecular Formula C35H46ClN5O9S

Additional synonyms for CHEMBL2105735 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C) ...
Download SMILES
Standard InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22 ...
Download InChI
Standard InChI Key XRWSZZJLZRKHHD-WVWIJVSJSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105735

Molecule Features

CHEMBL2105735 compound icon
Drug Type:Synthetic Small Molecule 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 infection3ClinicalTrials
InfectionD007239EFO:0000544infection2ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection3ClinicalTrials

Clinical Data

ClinicalTrials.gov ASUNAPREVIR
The Cochrane Collaboration ASUNAPREVIR

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
748.3 747.2705 3.85 11 182.33 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
4.49 3.89 4.25 2.29 2 51 0.29

Structural Alerts

There are 8 structural alerts for CHEMBL2105735. 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
J05AP06 - asunaprevir

ChemSpider ChemSpider:XRWSZZJLZRKHHD-WVWIJVSJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105735



ChEBI 134723
DrugBank DB11586
DrugCentral 4889
FDA SRS S9X0KRJ00S
IBM Patent System 00D58AD69F9D255507F392B963C2CF6E
Nikkaji J2.846.989F
PDBe 2R9
PharmGKB PA166128168
PubChem 16076883
PubChem: Drugs of the Future 99431640
PubChem: Thomson Pharma 81082068
SureChEMBL SCHEMBL2630655
ZINC ZINC000085540202

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