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CHEBI:230531 - PLS-123

ChEBI IDCHEBI:230531
ChEBI NamePLS-123
Stars
DefinitionA 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.
Last Modified3 May 2024
Submitterdelphine
DownloadsMolfile
FormulaC31H26F3N7O4
Net Charge0
Average Mass617.588
Monoisotopic Mass617.19984
SMILESC=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=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)
InChIKeySMOPKEHQPPXRSH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
PLS-123 (CHEBI:230531) has role antineoplastic agent (CHEBI:35610)
PLS-123 (CHEBI:230531) has role apoptosis inducer (CHEBI:68495)
PLS-123 (CHEBI:230531) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
PLS-123 (CHEBI:230531) is a (trifluoromethyl)benzenes (CHEBI:83565)
PLS-123 (CHEBI:230531) is a acrylamides (CHEBI:22216)
PLS-123 (CHEBI:230531) is a aminopyrimidine (CHEBI:38338)
PLS-123 (CHEBI:230531) is a benzamides (CHEBI:22702)
PLS-123 (CHEBI:230531) is a secondary amino compound (CHEBI:50995)
PLS-123 (CHEBI:230531) is a secondary carboxamide (CHEBI:140325)
PLS-123 (CHEBI:230531) is a toluenes (CHEBI:27024)
IUPAC Name 
2-methyl-N-[2-(3-{[N-(prop-2-enoyl)glycyl]amino}anilino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
Synonyms  Source
N-(2-((3-(2-acrylamidoacetamido)phenyl)amino)pyrimidin-5-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamideSUBMITTER
PLS123SUBMITTER
PLS 123SUBMITTER
Registry NumbersSources
CAS:1431727-04-6SUBMITTER
Citations