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Palbociclib (PD-0332991) Isethionate

CAT: 0957-S1579-25mgSize: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S1579-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
827022-33-3
Synonyms
PD0332991 Isethionate
Target
CDK
Applications
Cell Cycle
Smiles
CC1=C (C (=O) N (C2=NC (=NC=C12) NC3=NC=C (C=C3) N4CCNCC4) C5CCCC5) C (=O) C.C (CS (=O) (=O) O) O
Molecular Formula
C24H29N7O2.C2H6O4S
Additionnal Information
Palbociclib Isethionate is a highly selective inhibitor of CDK4/6 with IC50 of 11 nM/16 nM in cell-free assays. It shows no activity against CDK1/2/5, EGFR, FGFR, PDGFR, InsR, etc. Phase 3.
Storage Conditions
2 years -80 in solvent

Chemical Information

Palbociclib Isethionate

Palbociclib Isethionate is the isethionate salt form of palbociclib, an orally available cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Palbociclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6), thereby inhibiting retinoblastoma (Rb) protein phosphorylation early in the G1 phase leading to cell cycle arrest. This suppresses DNA replication and decreases tumor cell proliferation. CDK4 and 6 are serine/threonine kinases that are upregulated in many tumor cell types and play a key role in the regulation of cell cycle progression.

CAS Number827022-33-3
PubChem CID11478676
IUPAC Name6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid
Molecular FormulaC26H35N7O6S
Molecular Weight573.7
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity892
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O
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)
InChIKey
LYYVFHRFIJKPOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Palbociclib Isethionate
CAS: 827022-33-3
CID: 11478676
Formula: C26H35N7O6S
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass573.23695304
Monoisotopic Mass573.23695304
Topological Polar Surface Area186 Ų
Heavy Atom Count40
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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