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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL163
CHEMBL163
Compound Name RITONAVIR
ChEMBL Synonyms A-84538 | NORVIR | RITONAVIR | ABBOTT-84538
Max Phase 4 (Approved)
Trade Names NORVIR | RITONAVIR
Molecular Formula C37H48N6O5S2

Additional synonyms for CHEMBL163 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-3 ...
Download InChI
Standard InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • 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


CHEMBL163

Molecule Features

CHEMBL163 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
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis1ClinicalTrials
Mycobacterium avium-intracellulare InfectionD015270EFO:0007386Mycobacterium avium complex disease2ClinicalTrials
Hepatitis DD003699EFO:0007304hepatitis D2ClinicalTrials
Insulin ResistanceD007333EFO:0002614insulin resistance1ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4ClinicalTrials
DailyMed
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension1ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
Sarcoma, KaposiD012514EFO:0000558Kaposi's sarcoma2ClinicalTrials
Erectile DysfunctionD007172EFO:0004234erectile dysfunction1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis1ClinicalTrials
MalariaD008288EFO:0001068malaria1ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection3ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection2ClinicalTrials
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
HypertensionD006973EFO:0000537hypertension1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov RITONAVIR
The Cochrane Collaboration RITONAVIR

Metabolites for CHEMBL163

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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
721 720.3128 5.91 17 145.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 2 11 4 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.47 2.51 2.33 2.33 4 50 0.11

Structural Alerts

There are 3 structural alerts for CHEMBL163. 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
J05AE03 - ritonavir

ChemSpider ChemSpider:NCDNCNXCDXHOMX-XGKFQTDJSA-N
DailyMed ritonavir
PubChem SID: 144206522 SID: 144206981 SID: 170464891 SID: 26719904 SID: 29215414
Wikipedia Ritonavir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL163



ACToR 155213-67-5
BindingDB 520
Brenda 52305 134732 60913 160172 33326 133918
ChEBI 45409
ChemicalBook CB0119429
DrugBank DB00503
DrugCentral 2391
eMolecules 877483
EPA CompTox Dashboard DTXSID1048627
FDA SRS O3J8G9O825
Guide to Pharmacology 8804
Human Metabolome Database HMDB0014646
IBM Patent System E2664635CA4E6B0EC8B5663451A4636F
KEGG Ligand C07240
LINCS LSM-5623
Mcule MCULE-9029064305
MolPort MolPort-000-883-877
NIH Clinical Collection SAM001246783
Nikkaji J659.314C
PDBe RIT
PharmGKB PA451260
PubChem 392622
PubChem: Drugs of the Future 12014859
PubChem: Thomson Pharma 14766505 14790837
Selleck Ritonavir
SureChEMBL SCHEMBL6679
ZINC ZINC000003944422

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