palbociclib   Click here for help

GtoPdb Ligand ID: 7380

Synonyms: Ibrance® | PD-0332991 | PD0332991
Approved drug PDB Ligand
palbociclib is an approved drug (FDA (2015), EMA (2016))
Compound class: Synthetic organic
Comment: Palbociclib is a selective inhibitor of the cyclin-dependent kinases CDK4 and CDK6 [6-7,14]. This kinase inhibitor has anti-tumour activity in several tumour models [6-7,9,15-16].
The pharmaceutical formulation contains palbociclib isethionate (PubChem CID 11478676).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 105.04
Molecular weight 447.24
XLogP 3.29
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1
Isomeric SMILES CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1
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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2015), EMA (2016))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9802 palbociclib
Synonyms Click here for help
Ibrance® | PD-0332991 | PD0332991
Database Links Click here for help
CAS Registry No. 571190-30-2 (source: SciFinder)
ChEMBL Ligand CHEMBL189963
DrugCentral Ligand 4941
GtoPdb PubChem SID 178103952
PubChem CID 5330286
Search Google for chemical match using the InChIKey AHJRHEGDXFFMBM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AHJRHEGDXFFMBM
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SynPHARM 79368 (in complex with cyclin dependent kinase 6)
UniChem Compound Search for chemical match using the InChIKey AHJRHEGDXFFMBM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AHJRHEGDXFFMBM-UHFFFAOYSA-N
Wikipedia Palbociclib