Palbociclib isethionateProduct ingredient for Palbociclib

Name
Palbociclib isethionate
Drug Entry
Palbociclib

Palbociclib is a piperazine pyridopyrimidine3 that acts in the cell cycle machinery. It is a second generation cyclin-dependent kinase inhibitor4 selected from a group of pyridopyrimidine compounds due to its favorable physical and pharmaceutical properties.5

Palbociclib was developed by Pfizer Inc after the discovery that identified the cyclin-dependent kinases as key regulators of cell growth.8 It was originally FDA approved on March 2015 for the treatment of HR-positive, HER2-negative advanced or metastatic breast cancer and its indications were updated in April 2019 to include male patients based on findings from postmarketing reports and electronic health records demonstrating safety and clinical efficacy.7

Accession Number
DBSALT001110
Structure
Synonyms
Not Available
UNII
W1NYL2IRDR
CAS Number
827022-33-3
Weight
Average: 573.67
Monoisotopic: 573.236953049
Chemical Formula
C26H35N7O6S
InChI Key
LYYVFHRFIJKPOV-UHFFFAOYSA-N
InChI
InChI=1S/C24H29N7O2.C2H6O4S/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;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)
IUPAC Name
2-hydroxyethane-1-sulfonic acid; 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
SMILES
OCCS(O)(=O)=O.CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N(C2CCCC2)C1=O
ChemSpider
9653501
ChEMBL
CHEMBL2364621
Predicted Properties
PropertyValueSource
Water Solubility0.0174 mg/mLALOGPS
logP2.12ALOGPS
logP2.77Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.34Chemaxon
pKa (Strongest Basic)8.86Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.35 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity127.47 m3·mol-1Chemaxon
Polarizability49.87 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon