EDOXABAN

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Parent
ATC: B01AF03
UNII: NDU3J18APO

Structure
InChI Key HGVDHZBSSITLCT-JLJPHGGASA-N
Smile 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

Primary Target
coagulation factor X
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3-3 - 1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atrial Fibrillation 3 D001281 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Stroke 3 D020521 ClinicalTrials
Aortic Valve Stenosis 3 D001024 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Venous Thromboembolism 3 D054556 ClinicalTrials
Heart Diseases 3 D006331 ClinicalTrials
Hemorrhage 2 D006470 ClinicalTrials
Blood Coagulation Disorders 2 D001778 ClinicalTrials
Peripheral Arterial Disease 2 D058729 ClinicalTrials
Ischemic Stroke 2 D000083242 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 480449-70-5
ChEBI 85973
ChEMBL CHEMBL1269025
DrugBank DB09075
DrugCentral 4897
EPA CompTox DTXSID50197398
FDA SRS NDU3J18APO
Guide to Pharmacology 7575
PharmGKB PA166128806
PubChem 10280735
SureChEMBL SCHEMBL330046
ZINC ZINC000043200832
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