APIXABAN

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Synonyms
Status
Molecule Category Free-form
ATC B01AF02
UNII 3Z9Y7UWC1J
EPA CompTox DTXSID80436500

Structure

InChI Key QNZCBYKSOIHPEH-UHFFFAOYSA-N
Smiles COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChI
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25N5O4
Molecular Weight 459.51
AlogP 2.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 110.76
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Coagulation factor X inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 210-230 - 0.08-0.17 91.36-98.36
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33.73-746.7 - 0.08-0.08 1.5-98.36
Oryctolagus cuniculus
325 329 - 0.17 -
Rattus norvegicus
- - - - 95-96

Target Conservation

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

Cross References

Resources Reference
ChEBI 72296
ChEMBL CHEMBL231779
DrugBank DB06605
DrugCentral 4298
FDA SRS 3Z9Y7UWC1J
Guide to Pharmacology 6390
PDB GG2
PharmGKB PA166163740
SureChEMBL SCHEMBL118023
ZINC ZINC000011677837
CONTENTS