N2-(4-AMINO-2-METHYLQUINOLIN-6-YL)-N4,N4-DIETHYL-N6-(QUINOLIN-6-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 YSBNFKTUVYZORY-UHFFFAOYSA-N
Smiles CCN(CC)c1nc(Nc2ccc3ncccc3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1
InChI
InChI=1S/C26H27N9/c1-4-35(5-2)26-33-24(30-18-8-10-22-17(14-18)7-6-12-28-22)32-25(34-26)31-19-9-11-23-20(15-19)21(27)13-16(3)29-23/h6-15H,4-5H2,1-3H3,(H2,27,29)(H2,30,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27N9
Molecular Weight 465.55
AlogP 5.38
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 117.77
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 2500-2511.89 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2500-2511.89 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297963
PubChem 76334986
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