CHEBI:85993 - palbociclib

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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.
Supplier Information ZINC000001532656
Download Molfile XML SDF
more structures >>
Wikipedia License
Quercetin is a plant flavonol from the flavonoid group of polyphenols. It is found in many fruits, vegetables, leaves, seeds, and grains; capers, red onions, and kale are common foods containing appreciable amounts of it. It has a bitter flavor and is used as an ingredient in dietary supplements, beverages, and foods.
Read full article at Wikipedia
Formula C24H29N7O2
Net Charge 0
Average Mass 447.53280
Monoisotopic Mass 447.23827
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.
View more via ChEBI Ontology
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
View more database links
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 Types Sources
25417786 PubMed citation Europe PMC
25494820 PubMed citation Europe PMC
25501126 PubMed citation Europe PMC
25522918 PubMed citation Europe PMC
25524798 PubMed citation Europe PMC
25744718 PubMed citation Europe PMC
25792301 PubMed citation Europe PMC
25813205 PubMed citation Europe PMC
26030518 PubMed citation Europe PMC
26036642 PubMed citation Europe PMC
Last Modified
12 July 2016