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 FUCYAHZDILOHHZ-UHFFFAOYSA-N
Smiles CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5cccc(C)c5
InChI
InChI=1S/C20H16N6OS/c1-13-7-6-10-15(11-13)24-12-21-26-19(27)16-17(22-20(24)26)25(23-18(16)28-2)14-8-4-3-5-9-14/h3-12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16N6OS
Molecular Weight 388.45
AlogP 4.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 91.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Sclerotinia sclerotiorum assessed as growth inhibition at 10 mg/L Sclerotinia sclerotiorum 73.0 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 10 mg/L Botryotinia fuckeliana 74.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as growth inhibition at 50 mg/L Sclerotinia sclerotiorum 98.0 %
Antifungal activity against Fusarium graminearum assessed as growth inhibition at 50 mg/L Fusarium graminearum 50.0 %
Antifungal activity against Magnaporthe oryzae assessed as growth inhibition at 50 mg/L Magnaporthe oryzae 70.0 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 mg/L Botryotinia fuckeliana 97.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228531
PubChem 25068083