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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1095032
CHEMBL1095032
Compound Name LETAXABAN
ChEMBL Synonyms TAK-442 | LETAXABAN
Max Phase 2
Trade Names
Molecular Formula C22H26ClN3O5S

Additional synonyms for CHEMBL1095032 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CCC(CC3)N4CCCNC4= ...
Download SMILES
Standard InChI InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)3 ...
Download InChI
Standard InChI Key GEHAEMCVKDPMKO-HXUWFJFHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1095032

Molecule Features

CHEMBL1095032 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ACUTE CORONARY SYNDROMED054058EFO:0005672ACUTE CORONARY SYNDROME2ClinicalTrials
VENOUS THROMBOEMBOLISMD054556EFO:0004286VENOUS THROMBOEMBOLISM2ClinicalTrials

Clinical Data

ClinicalTrials.gov LETAXABAN
The Cochrane Collaboration LETAXABAN

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 CHEMBL1095032. 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 0.993

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL244 Coagulation factor X Homo sapiens 0.989

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
480 479.1282 1.04 5 115.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.22 - 2.33 2.33 2 32 0.66

Structural Alerts

There are no structural alerts for CHEMBL1095032

Compound Cross References

ChemSpider ChemSpider:GEHAEMCVKDPMKO-HXUWFJFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1095032



BindingDB 50317098
Brenda 40318 40400
DrugBank DB11984
FDA SRS Y3WB03966W
IBM Patent System DF1A5CB0803222A14C61C13B96AD405C
Nikkaji J2.801.265I
PDBe 443
PubChem 11641515
PubChem: Drugs of the Future 99431608
PubChem: Thomson Pharma 16744777
SureChEMBL SCHEMBL766143
ZINC ZINC000013986542

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