DABIGATRAN ETEXILATE

Search structure
Trade Names:
Synonyms:
Status: Approved (2010)
Entry Type: Small molecule
Molecule Category: UNKNOWN Prodrug
ATC: B01AE07
UNII: 2E18WX195X

Structure
InChI Key KSGXQBZTULBEEQ-UHFFFAOYSA-N
Smile CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H41N7O5
Molecular Weight 627.75
AlogP 5.6
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 154.03
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3-3 - 5 -
Enzyme Protease Serine protease
- 3-3 - 5 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Thrombosis 4 D013927 ClinicalTrials
Venous Thrombosis 3 D020246 ClinicalTrials
Thromboembolism 3 D013923 ClinicalTrials
Atrial Fibrillation 3 D001281 ClinicalTrials
Stroke 3 D020521 ClinicalTrials
Venous Thromboembolism 3 D054556 ClinicalTrials
Coronary Disease 2 D003327 ClinicalTrials
Hematologic Diseases 1 D006402 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials
Non-alcoholic Fatty Liver Disease 1 D065626 ClinicalTrials
Prostatic Neoplasms 1 D011471 ClinicalTrials
Renal Insufficiency, Chronic 1 D051436 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 211915-06-9
ChEBI 70746
ChEMBL CHEMBL539697
DrugBank DB06695
DrugCentral 776
EPA CompTox DTXSID4057681
FDA SRS 2E18WX195X
Human Metabolome Database HMDB0015641
Guide to Pharmacology 6379
PharmGKB PA165958369
PubChem 213023
SureChEMBL SCHEMBL505829
ZINC ZINC000003943279
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