4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)-N,N-DIETHYLBENZAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key GPQIBYPHUDMSPA-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChI
InChI=1S/C22H30N6O3/c1-3-28(4-2)21(29)16-10-12-17(13-11-16)24-22-25-19(23)18(27-30)20(26-22)31-14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3,(H3,23,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N6O3
Molecular Weight 426.51
AlogP 4.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 122.8
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 200 - - -
Other cytosolic protein
- 200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296296
PubChem 16719994
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