EDOXABAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC B01AF03
UNII NDU3J18APO
EPA CompTox DTXSID50197398

Structure

InChI Key HGVDHZBSSITLCT-JLJPHGGASA-N
Smiles CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChI
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30ClN7O4S
Molecular Weight 548.07
AlogP 1.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 136.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3.4-3.4 - 0.56 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.4-3.4 - - -

Cross References

Resources Reference
ChEBI 85973
ChEMBL CHEMBL1269025
DrugBank DB09075
DrugCentral 4897
FDA SRS NDU3J18APO
Guide to Pharmacology 7575
PharmGKB PA166128806
PubChem 10280735
SureChEMBL SCHEMBL330046
ZINC ZINC000043200832
CONTENTS