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 WKDVBQVWKKVRPG-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1csc(NC(=S)c2ccc(O)cc2O)n1
InChI
InChI=1S/C14H14N2O4S2/c1-2-20-12(19)5-8-7-22-14(15-8)16-13(21)10-4-3-9(17)6-11(10)18/h3-4,6-7,17-18H,2,5H2,1H3,(H,15,16,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O4S2
Molecular Weight 338.4
AlogP 3.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 152.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Fungistatic activity against Blumeria graminis infested wheat seedling assessed as inhibition of fungal infection at 500 ug/ml applied as spray after 7 to 14 days under green house conditions relative to control Blumeria graminis 0.0 %
Fungistatic activity against Blumeria graminis infested wheat seedling assessed as inhibition of fungal infection at 1000 ug/ml applied as spray after 7 to 14 days under green house conditions relative to control Blumeria graminis 21.0 %
Fungistatic activity against Phytophthora cactorum assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Phytophthora cactorum 0.0 %
Fungistatic activity against Phytophthora cactorum assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Phytophthora cactorum 41.0 %
Fungistatic activity against Fusarium culmorum assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Fusarium culmorum 0.0 %
Fungistatic activity against Fusarium culmorum assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Fusarium culmorum 0.0 %
Fungistatic activity against Rhizoctonia solani assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Rhizoctonia solani 0.0 %
Fungistatic activity against Rhizoctonia solani assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Rhizoctonia solani 0.0 %
Fungistatic activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Botryotinia fuckeliana 0.0 %
Fungistatic activity against Alternaria alternata assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Alternaria alternata 0.0 %
Fungistatic activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Botryotinia fuckeliana 0.0 %
Lipophilicity, log K of the compound in methanol-water mixture by HPLC None 0.048
Fungistatic activity against Alternaria alternata assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Alternaria alternata 21.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272064