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CHEBI:70743 - dabigatran etexilate methanesulfonate

ChEBI IDCHEBI:70743
ChEBI Namedabigatran etexilate methanesulfonate
Stars
DefinitionA methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism.
Last Modified24 October 2012
SubmitterSteve
DownloadsMolfile
FormulaC34H41N7O5.CH4O3S
Net Charge0
Average Mass723.853
Monoisotopic Mass723.30503
SMILESCCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
InChIInChI=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)
InChIKeyXETBXHPXHHOLOE-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 3.4.21.5 (thrombin) inhibitor  An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of thrombin (EC 3.4.21.5).
Applications:
anticoagulant  An agent that prevents blood clotting.
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
ChEBI Ontology
Outgoing Relation(s)
dabigatran etexilate methanesulfonate (CHEBI:70743) has part dabigatran etexilate(1+) (CHEBI:70751)
dabigatran etexilate methanesulfonate (CHEBI:70743) has role anticoagulant (CHEBI:50249)
dabigatran etexilate methanesulfonate (CHEBI:70743) has role EC 3.4.21.5 (thrombin) inhibitor (CHEBI:65232)
dabigatran etexilate methanesulfonate (CHEBI:70743) has role prodrug (CHEBI:50266)
dabigatran etexilate methanesulfonate (CHEBI:70743) is a methanesulfonate salt (CHEBI:38037)
IUPAC Name 
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-β-alaninate methanesulfonate
Synonym  Source
Dabigatran etexilate mesylateKEGG DRUG
Brand Name  Source
PradaxaKEGG DRUG
Manual XrefsDatabases
WO2012077136Patent
WO2011110876Patent
US2011275824Patent
HMDB0015641HMDB
Registry NumbersSources
Reaxys:21807771Reaxys
CAS:872728-81-9ChemIDplus