CHEBI:85993 - palbociclib

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ChEBI Name palbociclib
ChEBI ID CHEBI:85993
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C24H29N7O2
Net Charge 0
Average Mass 447.53280
Monoisotopic Mass 447.238
InChI InChI=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)
InChIKey AHJRHEGDXFFMBM-UHFFFAOYSA-N
SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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
palbociclib ChemIDplus
Synonyms Sources
6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one ChemIDplus
PD 0332991 ChemIDplus
PD 332991 ChemIDplus
PD-0332991 ChemIDplus
PD0332991 ChemIDplus
UNII-G9ZF61LE7G ChemIDplus
Brand Name Source
IBRANCE KEGG DRUG
Manual Xrefs Databases
D10372 KEGG DRUG
LQQ PDBeChem
Palbociclib Wikipedia
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Registry Numbers Types Sources
10219048 Reaxys Registry Number Reaxys
571190-30-2 CAS Registry Number KEGG DRUG
571190-30-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
25417786 PubMed citation Europe PMC
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25522918 PubMed citation Europe PMC
25524798 PubMed citation Europe PMC
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Last Modified
12 July 2016