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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 19816
    role 19764
      application 19426
        pro-agent 8855
          prodrug 8621
            dabigatran etexilate methanesulfonate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19816
    subatomic particle 19814
      composite particle 19814
        hadron 19814
          baryon 19814
            nucleon 19814
              atomic nucleus 19814
                atom 19814
                  main group element atom 19702
                    p-block element atom 19702
                      chalcogen 19399
                        oxygen atom 19361
                          oxygen molecular entity 19361
                            hydroxides 19107
                              oxoacid 18241
                                chalcogen oxoacid 11491
                                  sulfur oxoacid 11095
                                    sulfonic acid 7340
                                      sulfo group 5741
                                        organosulfonic acid 5741
                                          alkanesulfonic acid 3975
                                            methanesulfonic acid 3964
                                              methanesulfonates 3961
                                                methanesulfonate salt 1
                                                  dabigatran etexilate methanesulfonate 0
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