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CDK4-IN-3

CAT: 0013-GTR19263239-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263239-02Size:10 mg
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Description
CDK4-IN-3 (Compound 389) is a highly selective irreversible inhibitor of cyclin-dependent kinase 4 (CDK4) with an IC50 of 25 nM and exhibits more than 10-fold selectivity over CDK6. It arrests the cell cycle at the G1 phase and induces apoptosis in tumor cells. CDK4-IN-3 holds potential for research in solid tumors such as breast and lung cancer.
CAS Number
3002399-75-6
Field of Research
Cell Biology, Signal Transduction
Smiles
C (C) (C) N1C=2C (C (=O) C (C) =C1C3CCCN3) =CC=C (C2) C4=NC (N[C@H]5[C@H] (O) COCC5) =NC=C4F
Molecular Formula
C26H32FN5O3
Molecular Weight
481.56
Storage Conditions
-20°C
Notes
For research use only.

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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