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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 2
    role 2
      biological role 2
        biochemical role 2
          apoptosis inducer 0
            PLS-123 0
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  CHEBI ontology 2
    subatomic particle 2
      composite particle 2
        hadron 2
          baryon 2
            nucleon 2
              atomic nucleus 2
                atom 2
                  main group element atom 2
                    p-block element atom 2
                      carbon group element atom 2
                        carbon atom 2
                          organic molecular entity 2
                            heteroorganic entity 2
                              organochalcogen compound 1
                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      carboacyl group 0
                                        univalent carboacyl group 0
                                          carbamoyl group 0
                                            carboxamide 0
                                              alpha,beta-unsaturated carboxylic acid amide 0
                                                enamide 0
                                                  acrylamides 0
                                                    PLS-123 0
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