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CDK4/6-IN-14

CAT: 0804-HY-151898Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-151898Size:1 Each
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Description
CDK4/6-IN-14 is a potent and highly selective CDK4 and CDK6 (CDK) inhibitor with IC50s of 10 nM and 16 nM, respectively. CDK4/6-IN-14 exhibits more than 60-fold selectivity over CDKs 1, 2, 7, and 9, and shows high selectivity among other 205 kinases[1].
CAS Number
2699091-15-9
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cdk4-6-in-14.html
Solubility
10 mM in DMSO
Smiles
O=C1N(CC)CCC2=C1C=CC(C3=NC(NC4=NC=C(N5CCNCC5)C=C4)=NC=C3F)=C2.Cl
Molecular Formula
C24H27ClFN7O
Molecular Weight
483.97
References & Citations
[1]Weijiao Chen, et al. Discovery, Optimization, and Evaluation of Selective CDK4/6 Inhibitors for the Treatment of Breast Cancer. J Med Chem. 2022 Nov 24;65 (22) :15102-15122.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK1; CDK2; CDK4; CDK6; CDK7; CDK9

Chemical Information

Cdk4/6-IN-14
CAS Number2699091-15-9
PubChem CID166176928
IUPAC Name2-ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one;hydrochloride
Molecular FormulaC24H27ClFN7O
Molecular Weight484.0
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity663
SMILES
CCN1CCC2=C(C1=O)C=CC(=C2)C3=NC(=NC=C3F)NC4=NC=C(C=C4)N5CCNCC5.Cl
InChI
InChI=1S/C24H26FN7O.ClH/c1-2-31-10-7-16-13-17(3-5-19(16)23(31)33)22-20(25)15-28-24(30-22)29-21-6-4-18(14-27-21)32-11-8-26-9-12-32;/h3-6,13-15,26H,2,7-12H2,1H3,(H,27,28,29,30);1H
InChIKey
YSHOLNDNMRZMSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk4/6-IN-14
CAS: 2699091-15-9
CID: 166176928
Formula: C24H27ClFN7O
MW: 484.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass483.1949644
Monoisotopic Mass483.1949644
Topological Polar Surface Area86.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity663
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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