EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132239 - PHA-533533

ChEBI IDCHEBI:132239
ChEBI NamePHA-533533
Stars
DefinitionA carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity.
Last Modified7 March 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC19H22N4O2
Net Charge0
Average Mass338.411
Monoisotopic Mass338.17428
SMILESC[C@H](C(=O)Nc1cc(C2CC2)nn1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H22N4O2/c1-12(19(25)20-17-11-16(21-22-17)14-4-5-14)13-6-8-15(9-7-13)23-10-2-3-18(23)24/h6-9,11-12,14H,2-5,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKeyUAOIPNOTWOYAMU-LBPRGKRZSA-N
Roles Classification
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
PHA-533533 (CHEBI:132239) has role antineoplastic agent (CHEBI:35610)
PHA-533533 (CHEBI:132239) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
PHA-533533 (CHEBI:132239) is a cyclopropanes (CHEBI:51454)
PHA-533533 (CHEBI:132239) is a pyrazoles (CHEBI:26410)
PHA-533533 (CHEBI:132239) is a pyrrolidin-2-ones (CHEBI:74223)
PHA-533533 (CHEBI:132239) is a secondary carboxamide (CHEBI:140325)
PHA-533533 (CHEBI:132239) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
Synonyms  Source
PHA 533533ChEBI
PHA533533ChEBI
Citations