Cdk2 inhibitor IV   

GtoPdb Ligand ID: 5949

Synonyms: NU6140
Compound class: Synthetic organic
Comment: This compound is a highly cell-permeable purine compound that acts as an ATP-competitive inhibitor of cyclin dependent kinases (CDKs). In vitro assays show that it is 36-fold selective for CDK2 compared to other CDKs tested [5], however users should be aware that it also potently inhibits Aurora kinases A and B [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 96.03
Molecular weight 422.24
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN(C(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2)CC
Isomeric SMILES CCN(C(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2)CC
InChI InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChI Key XHEQSRJCJTWWAH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
Synonyms
NU6140
Comments
This compound is a highly cell-permeable purine compound that acts as an ATP-competitive inhibitor of cyclin dependent kinases (CDKs). In vitro assays show that it is 36-fold selective for CDK2 compared to other CDKs tested [5], however users should be aware that it also potently inhibits Aurora kinases A and B [4].
Database Links
CAS Registry No. 444723-13-1
ChEMBL Ligand CHEMBL1802728
GtoPdb PubChem SID 178102572
PubChem CID 10202471
RCSB PDB Ligand AQG
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Tocris
NU 6140
Cat. No. 3301