N6-(4-(2,4-DIMETHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-2-METHYLQUINOLINE-4,6-DIAMINE

/static/temp/default.svg Search structure
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 KUANWRVFELXPFZ-UHFFFAOYSA-N
Smiles CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1
InChI
InChI=1S/C25H24N8S/c1-13-9-14(2)27-21-7-5-16(11-18(13)21)29-23-31-24(33-25(32-23)34-4)30-17-6-8-22-19(12-17)20(26)10-15(3)28-22/h5-12H,1-4H3,(H2,26,28)(H2,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N8S
Molecular Weight 468.58
AlogP 5.83
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 139.83
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 34.0

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 CHEMBL2298064
PubChem 76331395
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