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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:dabigatran etexilate methanesulfonate
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Accession:CHEBI:70743 term browser browse the term
Definition:A 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.
Synonyms:exact_synonym: ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate methanesulfonate
 related_synonym: Dabigatran etexilate mesylate;   Formula=C35H45N7O8S;   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);   InChIKey=XETBXHPXHHOLOE-UHFFFAOYSA-N;   Pradaxa;   SMILES=CS(O)(=O)=O.CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
 xref: CAS:872728-81-9;   HMDB:HMDB0015641;   Patent:US2011275824;   Patent:WO2011110876;   Patent:WO2012077136;   Reaxys:21807771



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Term Annotations click to browse term
  CHEBI ontology 19838
    role 19810
      application 19679
        pro-agent 11524
          prodrug 11285
            dabigatran etexilate methanesulfonate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19838
    subatomic particle 19836
      composite particle 19836
        hadron 19836
          baryon 19836
            nucleon 19836
              atomic nucleus 19836
                atom 19836
                  main group element atom 19782
                    p-block element atom 19782
                      chalcogen 19533
                        oxygen atom 19530
                          oxygen molecular entity 19506
                            hydroxides 19312
                              oxoacid 18748
                                chalcogen oxoacid 13758
                                  sulfur oxoacid 13546
                                    sulfonic acid 11583
                                      sulfo group 9926
                                        organosulfonic acid 9926
                                          alkanesulfonic acid 4009
                                            methanesulfonic acid 3999
                                              methanesulfonates 3996
                                                methanesulfonate salt 2
                                                  dabigatran etexilate methanesulfonate 0
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