DABIGATRAN ETEXILATE MESYLATE

Search structure
Synonyms:
Status: Approved (2010)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: SC7NUW5IIT

Structure
InChI Key XETBXHPXHHOLOE-UHFFFAOYSA-N
Smile CCCCCCOC(=O)/N=C(\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

Action Mechanism of Action Reference
INHIBITOR Thrombin inhibitor DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atrial Fibrillation 4 D001281 ClinicalTrials
Pancreatitis 1 D010195 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 70743
ChEMBL CHEMBL1615369
EPA CompTox DTXSID20236248
FDA SRS SC7NUW5IIT
SureChEMBL SCHEMBL1268805
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