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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL493982
CHEMBL493982
Compound Name VORAPAXAR
ChEMBL Synonyms SCH-530348 | VORAPAXAR | VORAPAXAR SULFATE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C29H33FN2O4

Additional synonyms for CHEMBL493982 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)O ...
Download SMILES
Standard InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)1 ...
Download InChI
Standard InChI Key ZBGXUVOIWDMMJE-QHNZEKIYSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL493982

Molecule Features

CHEMBL493982 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:Y 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
Proteinase-activated receptor 1 antagonist Proteinase-activated receptor 1 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PERIPHERAL ARTERIAL DISEASED058729EFO:0004265PERIPHERAL ARTERIAL DISEASE4DailyMed
MYOCARDIAL INFARCTIOND009203EFO:0000612MYOCARDIAL INFARCTION4DailyMed
HIV INFECTIONSD015658EFO:0000764HIV INFECTION1ClinicalTrials
THROMBOSISD013927HP:0004419RECURRENT THROMBOPHLEBITIS4ATC
STROKED020521EFO:0000712STROKE4DailyMed

Clinical Data

ClinicalTrials.gov VORAPAXAR
The Cochrane Collaboration VORAPAXAR

Metabolites for CHEMBL493982

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL493982. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3974 Proteinase-activated receptor 1 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.430

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3974 Proteinase-activated receptor 1 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.993

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
492.6 492.2424 5.26 6 77.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.49 3.91 5.39 5.39 2 36 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL493982. To view alerts please click here.

Compound Cross References

ATC B - BLOOD AND BLOOD FORMING ORGANS
B01 - ANTITHROMBOTIC AGENTS
B01A - ANTITHROMBOTIC AGENTS
B01AC - Platelet aggregation inhibitors excl. heparin
B01AC26 - vorapaxar

ChemSpider ChemSpider:ZBGXUVOIWDMMJE-QHNZEKIYSA-N
DailyMed vorapaxar sulfate
Wikipedia Vorapaxar

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL493982



ChEBI 82702
DrugBank DB09030
DrugCentral 4870
FDA SRS ZCE93644N2
Guide to Pharmacology 4047
MolPort MolPort-039-062-225
Nikkaji J2.933.500A J2.419.474D
PDBe VPX
PubChem 10077130
PubChem: Drugs of the Future 81044371
PubChem: Thomson Pharma 16419431
Selleck vorapaxar
SureChEMBL SCHEMBL471187
ZINC ZINC000003925861

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