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PLS-123 - Ontology Report - Rat Genome Database

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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:PLS-123
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Accession:CHEBI:230531 term browser browse the term
Definition:A member of the class of pyrimidines that is pyrimidine substituted by (3-{[N-(prop-2-enoyl)glycyl]amino}phenyl)amino and {2-methyl-5-[3-(trifluoromethyl)benzamido]benzoyl}nitrilo groups at positions 2 and 5, respectively. It is a covalent BTK inhibitor with potential anti-proliferative activity. It exhibits more potent anti-proliferative effects than ibrutinib in multiple cellular and in vivo preclinical models of B-cell lineage malignancy, including tumor cell lines and mouse xenograft models.
Synonyms:exact_synonym: 2-methyl-N-[2-(3-{[N-(prop-2-enoyl)glycyl]amino}anilino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
 related_synonym: Formula=C31H26F3N7O4;   InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41);   InChIKey=SMOPKEHQPPXRSH-UHFFFAOYSA-N;   N-(2-((3-(2-acrylamidoacetamido)phenyl)amino)pyrimidin-5-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamide;   PLS123;   SMILES=CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1C(=O)NC1=CN=C(NC2=CC=CC(NC(=O)CNC(=O)C=C)=C2)N=C1
 xref: CAS:1431727-04-6;   PMID:24915291;   PMID:25944695;   PMID:28905990;   PMID:33479682

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  CHEBI ontology 22327
    role 22313
      biological role 22312
        biochemical role 21558
          apoptosis inducer 13806
            PLS-123 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22327
    subatomic particle 22322
      composite particle 22322
        hadron 22322
          baryon 22322
            nucleon 22322
              atomic nucleus 22322
                atom 22322
                  main group element atom 22209
                    p-block element atom 22209
                      carbon group element atom 22015
                        carbon atom 21958
                          organic molecular entity 21958
                            heteroorganic entity 21604
                              organochalcogen compound 21109
                                organooxygen compound 20946
                                  carbon oxoacid 19736
                                    carboxylic acid 19732
                                      carboacyl group 18298
                                        univalent carboacyl group 18298
                                          carbamoyl group 18112
                                            carboxamide 18112
                                              alpha,beta-unsaturated carboxylic acid amide 7081
                                                enamide 7081
                                                  acrylamides 6313
                                                    PLS-123 0
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