N-(3-BROMOPHENYL)-4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-AMINE

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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 FQFKTZBCILZWPX-UHFFFAOYSA-N
Smiles Brc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1
InChI
InChI=1S/C17H19BrN4O2/c18-13-7-4-8-14(9-13)20-17-19-10-15(22-23)16(21-17)24-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19BrN4O2
Molecular Weight 391.26
AlogP 5.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 76.47
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

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
- 500 - - -
Other cytosolic protein
- 500 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296272
PubChem 76334817
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