Palbociclib (CED0002528)

Record Information

Version

1.0

Creation Date

2026-04-05 11:52:07 UTC

Update Date

2026-08-22 03:46:39 UTC

Accession Number

CHEM100674

Identification

Common Name

Palbociclib

Class

Small Molecule

Description

Palbociclib is an organic compound with the formula C24H29N7O2 and an average molecular weight of 447.54 g/mol. Palbociclib belongs to the piperazines, a subclass of diazinanes within the organic compounds. It is categorized under the superclass of organoheterocyclic compounds. The compound acts as an inhibitor of two recorded protein targets: cyclin-dependent kinase 4 (CDK4) and cyclin-dependent kinase 6 (CDK6). Regarding its occurrence and distribution, it is found in or released from four recorded sources. These include healthcare, pharmaceuticals and veterinary products, specifically antineoplastic agents; household cleaning and consumer products, specifically non electric simulated smoking devices; and electrical and electronic equipment, specifically antennas and electric hearing aids. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉N₇O₂

Average Molecular Mass

447.543 g/mol

Monoisotopic Mass

447.238 g/mol

CAS Registry Number

571190-30-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O

InChI Identifier

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)

InChI Key

AHJRHEGDXFFMBM-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-017l-4373900000-d8777e56f1e80dd116f6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0131900000-d8104628a3d919530b45	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-1195200000-43205b39dd1f69b87490	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xu-9353000000-50af86b0dc494ed826ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0001900000-42dd64d91a4d9b0a0f71	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002s-1294600000-821079e33e0c3011dcbe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9578100000-af67ee01ae46d734a2fa	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
254.0	Log mg/kg	[140:450]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
358	Antineoplastic agents	Healthcare, pharmaceuticals & veterinary products	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available

Pathways

1 pathway

Palbociclib Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cyclin-dependent kinase 4	P11802	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Cyclin-dependent kinase 6	Q00534	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	7.16213
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	8.71911
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	16.1148
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	18.9174
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	9.88685
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	10.9767
Click to view 3D structure	Mitogen-activated protein kinase 12	P53778	Humans	Predicted (SEA)	12.6116
Click to view 3D structure	Mitogen-activated protein kinase 13	O15264	Humans	Predicted (SEA)	11.9888
Click to view 3D structure	Ribosomal protein S6 kinase alpha-5	O75582	Humans	Predicted (SEA)	10.5096
Click to view 3D structure	MAP/microtubule affinity-regulating kinase 3	P27448	Humans	Predicted (SEA)	17.5939
Click to view 3D structure	NUAK family SNF1-like kinase 1	O60285	Humans	Predicted (SEA)	2.88042
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	44.6076
Click to view 3D structure	Cyclin-dependent kinase 12	Q9NYV4	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Cyclin-dependent kinase 16	Q00536	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit delta	Q13557	Humans	Predicted (SEA)	22.8877
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit gamma	Q13555	Humans	Predicted (SEA)	20.7079
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	52.2368
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	108.21
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	54.1052
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	35.11
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	31.4511
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	58.3091