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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL206031
CHEMBL206031
Compound Name BRECANAVIR
ChEMBL Synonyms GW64085X | BRECANAVIR | GW-640385
Max Phase 2
Trade Names
Molecular Formula C33H41N3O10S2

Additional synonyms for CHEMBL206031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H] ...
Download SMILES
Standard InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(1 ...
Download InChI
Standard InChI Key JORVRJNILJXMMG-OLNQLETPSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL206031

Molecule Features

CHEMBL206031 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

Clinical Data

ClinicalTrials.gov BRECANAVIR
The Cochrane Collaboration BRECANAVIR

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
703.8 703.2233 3.65 15 191.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 2 13 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.22 1.87 4.01 4.01 3 48 0.24

Structural Alerts

There are 4 structural alerts for CHEMBL206031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JORVRJNILJXMMG-OLNQLETPSA-N
Wikipedia Brecanavir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL206031



ACToR 313682-08-5
BindingDB 4685
DrugBank DB04887
EPA CompTox Dashboard DTXSID10185296
FDA SRS E367I8C7FI
IBM Patent System 6F8D7C0CE82E821F17756C88E51CF3C1
Nikkaji J2.116.964A
PDBe 385
PubChem 5743186
PubChem: Thomson Pharma 14989772
SureChEMBL SCHEMBL1533991
ZINC ZINC000003994828

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