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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1163
CHEMBL1163
Compound Name ATAZANAVIR
ChEMBL Synonyms REYATAZ | CGP-73547 | ATAZANAVIR | BMS-232632-05 | ATAZANAVIR SULFATE
Max Phase 4 (Approved)
Trade Names ATAZANAVIR SULFATE | REYATAZ
Molecular Formula C38H52N6O7

Additional synonyms for CHEMBL1163 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2) ...
Download SMILES
Standard InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(2 ...
Download InChI
Standard InChI Key AXRYRYVKAWYZBR-GASGPIRDSA-N

Sources

  • British National Formulary
  • Drugs for Neglected Diseases Initiative (DNDi)
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1163

Molecule Features

CHEMBL1163 compound icon
Drug Type:Synthetic Small Molecule 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
Human immunodeficiency virus type 1 protease inhibitor Human immunodeficiency virus type 1 protease DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus1ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection4ClinicalTrials
DailyMed
DailyMed
DailyMed
FDA
ClinicalTrials

Clinical Data

ClinicalTrials.gov ATAZANAVIR
The Cochrane Collaboration ATAZANAVIR

Metabolites for CHEMBL1163

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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
704.9 704.3897 4.21 14 171.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 1 13 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.11 4.65 3.89 3.89 3 51 0.15

Structural Alerts

There are 8 structural alerts for CHEMBL1163. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AE - Protease inhibitors
J05AE08 - atazanavir

ChemSpider ChemSpider:AXRYRYVKAWYZBR-GASGPIRDSA-N
DailyMed atazanavir sulfate
PubChem SID: 144206632 SID: 170465290
Wikipedia Atazanavir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1163



ACToR 198904-31-3
BindingDB 13934
Brenda 2379
ChEBI 37924
DrugBank DB01072
DrugCentral 254
eMolecules 32176608
EPA CompTox Dashboard DTXSID9048691
FDA SRS QZU4H47A3S
Human Metabolome Database HMDB0015205
IBM Patent System AF3BF40E51D73C8F04BDEAA222F494E9
MolPort MolPort-003-986-575
Nikkaji J1.006.724C
PDBe DR7
PharmGKB PA10251
PubChem 148192
PubChem: Thomson Pharma 14766361 14790731
SureChEMBL SCHEMBL41696
ZINC ZINC000003941496

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