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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114
CHEMBL114
Compound Name SAQUINAVIR
ChEMBL Synonyms SAQUINAVIR MESYLATE | Invirase | RO 31-8959/000 | SAQUINAVIR | FORTOVASE | RO 31-8959/003 | Ro-31-8959-003 | Ro-31-8959 | INVIRASE
Max Phase 4 (Approved)
Trade Names Invirase | FORTOVASE | INVIRASE
Molecular Formula C38H50N6O5

Additional synonyms for CHEMBL114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](C ...
Download SMILES
Standard InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27 ...
Download InChI
Standard InChI Key QWAXKHKRTORLEM-UGJKXSETSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • FDA Approval Packages
  • HeCaToS Compounds
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL114

Molecule Features

CHEMBL114 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:Y 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
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension0ClinicalTrials

Clinical Data

ClinicalTrials.gov SAQUINAVIR
The Cochrane Collaboration SAQUINAVIR

Metabolites for CHEMBL114

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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
670.9 670.3843 3.09 12 166.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 1 11 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.05 6.29 5.08 5.05 3 49 0.2

Structural Alerts

There are 2 structural alerts for CHEMBL114. 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
J05AE01 - saquinavir

ChemSpider ChemSpider:QWAXKHKRTORLEM-UGJKXSETSA-N
DailyMed saquinavir mesylate
PubChem SID: 49666064 SID: 50105601
Wikipedia Saquinavir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114



ACToR 127779-20-8
BindingDB 519 50213021
Brenda 22157 116671 116669
ChEBI 63621
DrugBank DB01232
DrugCentral 2422
eMolecules 27523858 30512889
EPA CompTox Dashboard DTXSID6044012
FDA SRS L3JE09KZ2F
Guide to Pharmacology 4813
IBM Patent System 724812F4CAA215C5246F7D2FB03F2D31
LINCS LSM-2205
MolPort MolPort-000-883-824
Nikkaji J378.898I
PDBe ROC
PubChem 441243
PubChem: Thomson Pharma 14790389 14912870
SureChEMBL SCHEMBL6881
ZINC ZINC000003914596

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