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 GILFQCRZJZRDKP-UHFFFAOYSA-N
Smiles CC(C)c1ccc(C)cc1OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4
InChI
InChI=1S/C21H20N4O2S/c1-13(2)16-10-9-14(3)11-17(16)26-12-18-22-20(28)23-21-25(18)24-19(27-21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N4O2S
Molecular Weight 392.47
AlogP 6.3
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 90.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method Bipolaris oryzae 48.6 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method Bipolaris oryzae 60.4 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method Bipolaris oryzae 74.8 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method Aspergillus niger 62.1 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method Aspergillus niger 48.2 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method Aspergillus niger 78.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2288731
PubChem 14690731