2-METHYL-N6-(4-(METHYL(QUINOLIN-6-YL)AMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)QUINOLINE-4,6-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 UPGCFRDPWVDFKK-UHFFFAOYSA-N
Smiles CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(n1)N(C)c4ccc5ncccc5c4
InChI
InChI=1S/C24H22N8S/c1-14-11-19(25)18-13-16(6-8-21(18)27-14)28-22-29-23(31-24(30-22)33-3)32(2)17-7-9-20-15(12-17)5-4-10-26-20/h4-13H,1-3H3,(H2,25,27)(H,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22N8S
Molecular Weight 454.55
AlogP 5.27
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 131.04
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 3467.37-3500 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3467.37-3500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298061
CONTENTS