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CDK4-IN-3

CAT: 0804-HY-164129-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-164129-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDK4-IN-3 (Compound 389) is a potent irreversible cyclin-dependent kinase 4 (CDK4) inhibitor (IC50=25 nM, >10-fold selective over CDK6) . CDK4-IN-3 arrests the cell cycle at G₁ phase, and induces tumor cell apoptosis. CDK4-IN-3 is promising for research of solid tumors such as breast and lung cancers[1].
CAS Number
3002399-75-6
UNSPSC
12352005
Target
Apoptosis; CDK
Related Pathways
Apoptosis; Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Purity
98.07
Solubility
DMSO : 8.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CC(N1C2=CC(C3=NC(N[C@H]4[C@@H](COCC4)O)=NC=C3F)=CC=C2C(C(C)=C1C5CCCN5)=O)C
Molecular Formula
C26H32FN5O3
Molecular Weight
481.56
References & Citations
[1]Jing Li, et al. Substituted 7- (pyrimidin-4-yl) quinolin-4 (1h) -one compounds as cyclin dependent kinase inhibitors. WO2023208172A1. 2023-11-02.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK4; CDK6

Chemical Information

Cdk4-IN-3
CAS Number3002399-75-6
PubChem CID175683829
IUPAC Name7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-pyrrolidin-2-ylquinolin-4-one
Molecular FormulaC26H32FN5O3
Molecular Weight481.6
XLogP2.6
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity810
SMILES
CC1=C(N(C2=C(C1=O)C=CC(=C2)C3=NC(=NC=C3F)N[C@@H]4CCOC[C@H]4O)C(C)C)C5CCCN5
InChI
InChI=1S/C26H32FN5O3/c1-14(2)32-21-11-16(6-7-17(21)25(34)15(3)24(32)20-5-4-9-28-20)23-18(27)12-29-26(31-23)30-19-8-10-35-13-22(19)33/h6-7,11-12,14,19-20,22,28,33H,4-5,8-10,13H2,1-3H3,(H,29,30,31)/t19-,20?,22-/m1/s1
InChIKey
TVXXLAJWEQEGRC-ZAWSQKNBSA-N
Chemical Structure
2D Structure
2D structure of Cdk4-IN-3
CAS: 3002399-75-6
CID: 175683829
Formula: C26H32FN5O3
MW: 481.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.6
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass481.24891806
Monoisotopic Mass481.24891806
Topological Polar Surface Area99.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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