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CDK-IN-18

CAT: 0013-GTR19263624-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263624-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDK-IN-18 (Compound EX.161) is an orally active, brain-penetrant, and selective inhibitor of CDK2, CDK4, and CDK6. It hinders the activity of cyclin-CDK complexes, preventing the phosphorylation of retinoblastoma protein (pRb), and thereby blocks the transition of cells from the G1 phase to the S phase. CDK-IN-18 shows potential for cancer research, such as in breast cancer (particularly hormone receptor-positive, HER2-negative types), lung cancer, and colorectal cancer.
CAS Number
2531743-46-9
Field of Research
Cell Biology
Smiles
C (C) (C) C1=C2N (C=CC (=C2) C3=NC (NC4=CC=C (C=N4) N5C (=O) C[C@@H] (N (C) C) CC5) =NC=C3) N=C1
Molecular Formula
C26H30N8O
Molecular Weight
470.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Vustanaciclib
CAS Number2531743-46-9
PubChem CID155282305
IUPAC Name(4S)-4-(dimethylamino)-1-[6-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
Molecular FormulaC26H30N8O
Molecular Weight470.6
XLogP2.8
Topological Polar Surface Area91.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity719
SMILES
CC(C)C1=C2C=C(C=CN2N=C1)C3=NC(=NC=C3)NC4=NC=C(C=C4)N5CC[C@@H](CC5=O)N(C)C
InChI
InChI=1S/C26H30N8O/c1-17(2)21-16-29-34-12-8-18(13-23(21)34)22-7-10-27-26(30-22)31-24-6-5-20(15-28-24)33-11-9-19(32(3)4)14-25(33)35/h5-8,10,12-13,15-17,19H,9,11,14H2,1-4H3,(H,27,28,30,31)/t19-/m0/s1
InChIKey
QZJWVFBTMGPBPY-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of Vustanaciclib
CAS: 2531743-46-9
CID: 155282305
Formula: C26H30N8O
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass470.25425761
Monoisotopic Mass470.25425761
Topological Polar Surface Area91.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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