DABIGATRAN ETEXILATE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC B01AE07
UNII 2E18WX195X
EPA CompTox DTXSID4057681

Structure

InChI Key KSGXQBZTULBEEQ-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)NC(=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
- 2.61-2.63 - 4.5 -
Enzyme Protease Serine protease
- 2.61-2.63 - 4.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.61-2.63 - 4.5 -
Oryctolagus cuniculus
- 0.326-554 - - -
Rattus norvegicus
- - - - 76-92.9

Cross References

Resources Reference
ChEBI 70746
ChEMBL CHEMBL539697
DrugBank DB06695
DrugCentral 776
FDA SRS 2E18WX195X
Human Metabolome Database HMDB0015641
Guide to Pharmacology 6379
PharmGKB PA165958369
PubChem 213023
SureChEMBL SCHEMBL505829
ZINC ZINC000003943279
CONTENTS