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Dalpiciclib isethionate

CAT: 0013-GTR19273263-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273263-01Size:10 mg
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Description
Dalpiciclib (isethionate) is a CDK4/6 inhibitor that suppresses the kinase activity of CDK4 and CDK6, thereby blocking the cell cycle transition from the G1 phase to the S phase, which inhibits abnormal cell proliferation. Dalpiciclib (isethionate) is utilized in breast cancer research.
CAS Number
1980822-14-7
Smiles
O=C1C (C (=O) C) =C (C=2C=NC (=NC2N1C3CCCC3) NC4=NC=C (C=C4) C5CCNCC5) C.O=S (=O) (O) CCO
Molecular Formula
C27H36N6O6S
Molecular Weight
572.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dalpiciclib isethionate

Dalpiciclib Isethionate is the isethionate salt form of dalpiciclib, an orally bioavailable cyclin-dependent kinase (CDK) inhibitor, with potential antineoplastic activity. Upon oral administration, dalpiciclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6). This inhibits retinoblastoma (Rb) protein phosphorylation early in the G1 phase, which prevents CDK-mediated G1-S phase transition and leads 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 Number1980822-14-7
PubChem CID132211171
IUPAC Name6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid
Molecular FormulaC27H36N6O6S
Molecular Weight572.7
Topological Polar Surface Area183
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity890
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)C4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O
InChI
InChI=1S/C25H30N6O2.C2H6O4S/c1-15-20-14-28-25(29-21-8-7-18(13-27-21)17-9-11-26-12-10-17)30-23(20)31(19-5-3-4-6-19)24(33)22(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,19,26H,3-6,9-12H2,1-2H3,(H,27,28,29,30);3H,1-2H2,(H,4,5,6)
InChIKey
IWHGWNIWQZCOIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dalpiciclib isethionate
CAS: 1980822-14-7
CID: 132211171
Formula: C27H36N6O6S
MW: 572.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass572.24170406
Monoisotopic Mass572.24170406
Topological Polar Surface Area183 Ų
Heavy Atom Count40
Formal Charge0
Complexity890
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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