DABIGATRAN ETEXILATE MESYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII SC7NUW5IIT
EPA CompTox DTXSID20236248

Structure

InChI Key XETBXHPXHHOLOE-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
InChI
InChI=1S/C34H41N7O5.CH4O3S/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;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H45N7O8S
Molecular Weight 723.85
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

Mechanism of Action Action Reference
Thrombin inhibitor INHIBITOR DailyMed

Target Conservation

Protein: Thrombin
Description: Prothrombin
Organism : Homo sapiens
P00734 ENSG00000180210

Cross References

Resources Reference
ChEBI 70743
ChEMBL CHEMBL1615369
FDA SRS SC7NUW5IIT
SureChEMBL SCHEMBL1268805
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