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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:nintedanib esylate
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Accession:CHEBI:85170 term browser browse the term
Definition:An organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer.
Synonyms:exact_synonym: methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate ethanesulfonate
 related_synonym: Formula=C33H39N5O7S;   InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;;   InChIKey=MMMVNAGRWOJNMW-FJBFXRHMSA-N;   Nintedanib ethanesulfonate;   Ofev;   SMILES=CCS(O)(=O)=O.COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
 xref: CAS:656247-18-6;   KEGG:D10396;   PMID:25430078;   PMID:25628503;   Reaxys:14300928



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19741
    role 19714
      application 19547
        pharmaceutical 19423
          drug 19423
            antineoplastic agent 17620
              nintedanib esylate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19741
    subatomic particle 19739
      composite particle 19739
        hadron 19739
          baryon 19739
            nucleon 19739
              atomic nucleus 19739
                atom 19739
                  main group element atom 19687
                    p-block element atom 19687
                      carbon group element atom 19633
                        carbon atom 19629
                          organic molecular entity 19629
                            heteroorganic entity 19383
                              organochalcogen compound 19173
                                organosulfur compound 16876
                                  organosulfonate salt 2
                                    nintedanib esylate 0
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