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
Structure for Palbociclib isethionate (DBSALT001110)
- 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
- External Links
- ChemSpider
- 9653501
- ChEMBL
- CHEMBL2364621
- Predicted Properties
Property Value Source Water Solubility 0.0174 mg/mL ALOGPS logP 2.12 ALOGPS logP 2.77 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 11.34 Chemaxon pKa (Strongest Basic) 8.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.35 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 127.47 m3·mol-1 Chemaxon Polarizability 49.87 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon