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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:CP-724714
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Accession:CHEBI:167658 term browser browse the term
Definition:A 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide in which the double bond adopts a trans-configuration. It is a potent inhibitor of HER2/ErbB2 (IC50 = 10 nM) and exhibits anti-cancer activity.
Synonyms:exact_synonym: 2-methoxy-N-[(2E)-3-(4-{3-methyl-4-[(6-methylpyridin-3-yl)oxy]anilino}quinazolin-6-yl)prop-2-en-1-yl]acetamide
 related_synonym: (E)-2-methoxy-N-[3-[4-[[3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl]amino]quinazolin-6-yl]allyl]ethanamide;   2-methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]-acetamide;   2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide;   CP-724,714;   CP724714;   Formula=C27H27N5O3;   InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+;   InChIKey=LLVZBTWPGQVVLW-SNAWJCMRSA-N;   SMILES=COCC(=O)NC\\C=C\\C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1
 xref: CAS:845680-17-3;   Chemspider:8050601;   DrugBank:DB12302;   LINCS:LSM-42777;   PMID:17285315;   PMID:17317835;   PMID:17805538;   PMID:17942920;   PMID:18500794;   PMID:19223659;   PMID:25426072;   PMID:26846307;   PMID:28014873;   PMID:28902361;   PMID:29662626;   PMID:30858165;   PMID:31613219;   PMID:33463944


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  CHEBI ontology 26050
    role 25966
      biological role 25945
        aetiopathogenetic role 24605
          hepatotoxic agent 16808
            CP-724714 0
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  CHEBI ontology 26050
    subatomic particle 26025
      composite particle 26025
        hadron 26025
          baryon 26025
            nucleon 26025
              atomic nucleus 26025
                atom 26025
                  main group element atom 25850
                    p-block element atom 25850
                      carbon group element atom 25447
                        carbon atom 25405
                          organic molecular entity 25405
                            heteroorganic entity 24781
                              organochalcogen compound 24394
                                organooxygen compound 24071
                                  carbon oxoacid 22773
                                    carboxylic acid 22753
                                      carboacyl group 20066
                                        univalent carboacyl group 20066
                                          carbamoyl group 19580
                                            carboxamide 19580
                                              secondary carboxamide 1288
                                                2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide 0
                                                  CP-724714 0
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