N2-(2,4-DIMETHYLQUINOLIN-6-YL)-N4,N4-DIETHYL-N6-(PYRIDIN-4-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE

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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 DHBYRFZICLEELZ-UHFFFAOYSA-N
Smiles CCN(CC)c1nc(Nc2ccncc2)nc(Nc3ccc4nc(C)cc(C)c4c3)n1
InChI
InChI=1S/C23H26N8/c1-5-31(6-2)23-29-21(26-17-9-11-24-12-10-17)28-22(30-23)27-18-7-8-20-19(14-18)15(3)13-16(4)25-20/h7-14H,5-6H2,1-4H3,(H2,24,26,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N8
Molecular Weight 414.51
AlogP 5.27
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 91.75
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 3388.44-3400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3388.44-3400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297964
PubChem 76313278
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