LETAXABAN

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Synonyms
Status
Molecule Category Free-form
UNII Y3WB03966W

Structure

InChI Key GEHAEMCVKDPMKO-HXUWFJFHSA-N
Smiles O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChI
InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26ClN3O5S
Molecular Weight 479.99
AlogP 2.03
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 107.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Coagulation factor X inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 2.2-3.5 - 1.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.2-3.5 - - -
Oryctolagus cuniculus
- - - - 50-81

Target Conservation

Protein: Coagulation factor X
Description: Coagulation factor X
Organism : Homo sapiens
P00742 ENSG00000126218

Cross References

Resources Reference
ChEMBL CHEMBL1095032
DrugBank DB11984
FDA SRS Y3WB03966W
PDB 443
PubChem 11641515
SureChEMBL SCHEMBL766143
ZINC ZINC000013986542
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