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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:regorafenib hydrate
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Accession:CHEBI:68646 term browser browse the term
Definition:A hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy.
Synonyms:exact_synonym: 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1)
 related_synonym: 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate;   Formula=C21H15ClF4N4O3.H2O;   Formula=C21H17ClF4N4O4;   InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2;   InChIKey=ZOPOQLDXFHBOIH-UHFFFAOYSA-N;   SMILES=C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O;   Stivarga;   regorafenib monohydrate
 xref: KEGG:D10137;   Patent:WO2008043446;   Reaxys:18329444



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Term Annotations click to browse term
  CHEBI ontology 20050
    role 20001
      biological role 20000
        aetiopathogenetic role 19254
          hepatotoxic agent 15958
            regorafenib hydrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 20050
    subatomic particle 20048
      composite particle 20048
        hadron 20048
          baryon 20048
            nucleon 20048
              atomic nucleus 20048
                atom 20048
                  main group element atom 19948
                    p-block element atom 19948
                      carbon group element atom 19872
                        carbon atom 19863
                          organic molecular entity 19863
                            organic group 18937
                              organic divalent group 18922
                                organodiyl group 18922
                                  carbonyl group 18872
                                    carbonyl compound 18872
                                      carboxylic acid 18556
                                        carboacyl group 17655
                                          univalent carboacyl group 17655
                                            carbamoyl group 17490
                                              carboxamide 17490
                                                monocarboxylic acid amide 15058
                                                  urea 5127
                                                    ureas 5124
                                                      phenylureas 2059
                                                        regorafenib 22
                                                          regorafenib hydrate 0
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