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CHEBI:85993 - palbociclib

ChEBI IDCHEBI:85993
ChEBI Namepalbociclib
Stars
DefinitionA member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer.
Last Modified12 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC24H29N7O2
Net Charge0
Average Mass447.543
Monoisotopic Mass447.23827
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
InChIKeyAHJRHEGDXFFMBM-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
palbociclib (CHEBI:85993) has role antineoplastic agent (CHEBI:35610)
palbociclib (CHEBI:85993) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
palbociclib (CHEBI:85993) is a aminopyridine (CHEBI:38207)
palbociclib (CHEBI:85993) is a aromatic ketone (CHEBI:76224)
palbociclib (CHEBI:85993) is a cyclopentanes (CHEBI:23493)
palbociclib (CHEBI:85993) is a piperidines (CHEBI:26151)
palbociclib (CHEBI:85993) is a pyridopyrimidine (CHEBI:38932)
palbociclib (CHEBI:85993) is a secondary amino compound (CHEBI:50995)
palbociclib (CHEBI:85993) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
INN  Source
palbociclibChemIDplus
Synonyms  Source
PD 0332991ChemIDplus
UNII-G9ZF61LE7GChemIDplus
PD-0332991ChemIDplus
PD0332991ChemIDplus
PD 332991ChemIDplus
6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-oneChemIDplus
Brand Name  Source
IBRANCEKEGG DRUG
Manual XrefsDatabases
D10372KEGG DRUG
LQQPDBeChem
PalbociclibWikipedia
Registry NumbersSources
Reaxys:10219048Reaxys
CAS:571190-30-2KEGG DRUG
CAS:571190-30-2ChemIDplus
Citations