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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL512351
CHEMBL512351
Compound Name BETRIXABAN
ChEMBL Synonyms BETRIXABAN | PRT054021
Max Phase 3
Trade Names
Molecular Formula C23H22ClN5O3

Additional synonyms for CHEMBL512351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc3ccc(Cl)cn3
Standard InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)2 ...
Download InChI
Standard InChI Key XHOLNRLADUSQLD-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL512351

Molecule Features

CHEMBL512351 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Coagulation factor X inhibitor Coagulation factor X PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
VENOUS THROMBOEMBOLISMD054556EFO:0004286VENOUS THROMBOEMBOLISM3ClinicalTrials
ATRIAL FIBRILLATIOND001281EFO:0000275ATRIAL FIBRILLATION2ClinicalTrials

Clinical Data

ClinicalTrials.gov BETRIXABAN
The Cochrane Collaboration BETRIXABAN

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 CHEMBL512351. 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
CHEMBL244 Coagulation factor X Homo sapiens 1.000
CHEMBL2000 Plasma kallikrein Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL244 Coagulation factor X Homo sapiens 1.000
CHEMBL2000 Plasma kallikrein Homo sapiens 0.994
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.954
CHEMBL204 Thrombin Homo sapiens 0.297
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.259
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
451.9 451.1411 2.9 7 107.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11 1.19 3.91 1.92 3 32 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL512351. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XHOLNRLADUSQLD-UHFFFAOYSA-N
Wikipedia Betrixaban

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL512351



ACToR 330942-05-7
BindingDB 50249298
Brenda 26670 85928
DrugBank DB12364
DrugCentral 5241
FDA SRS 74RWP7W0J9
Guide to Pharmacology 9602
IBM Patent System 3AD6F88BAADE7DD4FE93A5E309010BBA
MolPort MolPort-009-682-948
Nikkaji J2.867.473B
PubChem 10275777
PubChem: Thomson Pharma 15280787
SureChEMBL SCHEMBL158591
ZINC ZINC000030691754

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