N2-(1H-BENZO[D]IMIDAZOL-6-YL)-N4-(2,4-DIMETHYLQUINOLIN-6-YL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE

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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 WMYUATNLWHZESU-UHFFFAOYSA-N
Smiles CSc1nc(Nc2ccc3nc[nH]c3c2)nc(Nc4ccc5nc(C)cc(C)c5c4)n1
InChI
InChI=1S/C22H20N8S/c1-12-8-13(2)25-17-6-4-14(9-16(12)17)26-20-28-21(30-22(29-20)31-3)27-15-5-7-18-19(10-15)24-11-23-18/h4-11H,1-3H3,(H,23,24)(H2,26,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20N8S
Molecular Weight 428.51
AlogP 5.62
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 129.6
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 3300-3311.31 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3300-3311.31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297959
PubChem 76324163
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