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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL115
CHEMBL115
Compound Name INDINAVIR
ChEMBL Synonyms MK-639 | L-735,524 | L-735524 | INDINAVIR SULFATE | INDINAVIR | CRIXIVAN
Max Phase 4 (Approved)
Trade Names CRIXIVAN
Molecular Formula C36H47N5O4

Additional synonyms for CHEMBL115 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3c ...
Download SMILES
Standard InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-1 ...
Download InChI
Standard InChI Key CBVCZFGXHXORBI-PXQQMZJSSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Drugs for Neglected Diseases Initiative (DNDi)
  • 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


CHEMBL115

Molecule Features

CHEMBL115 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
Mycobacterium avium-intracellulare InfectionD015270EFO:0007386Mycobacterium avium complex disease2ClinicalTrials
RhabdomyosarcomaD012208EFO:0002918rhabdomyosarcoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
ClinicalTrials
HypertensionD006973EFO:0000537hypertension1ClinicalTrials
Sarcoma, EwingD012512EFO:0000174Ewing sarcoma2ClinicalTrials
Sarcoma, KaposiD012514EFO:0000558Kaposi's sarcoma2ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials

Clinical Data

ClinicalTrials.gov INDINAVIR
The Cochrane Collaboration INDINAVIR

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
613.8 613.3628 2.87 11 118.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 1 9 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.19 3.44 3.43 3 45 0.26

Structural Alerts

There are 1 structural alerts for CHEMBL115. 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
J05AE02 - indinavir

ChemSpider ChemSpider:CBVCZFGXHXORBI-PXQQMZJSSA-N
DailyMed indinavir sulfate
PubChem SID: 29215411

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL115



ACToR 150378-17-9
BindingDB 517
Brenda 1036 66585
ChEBI 44032
DrugBank DB00224
DrugCentral 1437
eMolecules 32453164
EPA CompTox Dashboard DTXSID4043802
FDA SRS 9MG78X43ZT
Human Metabolome Database HMDB0014369
IBM Patent System F6BD2F0607C0BB364D62DEDE6718EFF1
KEGG Ligand C07051
LINCS LSM-5471
MolPort MolPort-000-883-804
Nikkaji J566.361J
PDBe MK1
PharmGKB PA449977
PubChem 5362440
PubChem: Thomson Pharma 14862973 14765204
SureChEMBL SCHEMBL6317
ZINC ZINC000022448696

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