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 LQDARGUHUSPFNL-UHFFFAOYSA-N
Smiles FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl
InChI
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl2F4N3O
Molecular Weight 372.15
AlogP 4.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 39.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phytophthora infestans infected 125 ug/mL compound pre-treated six-leaves stage tomato plant seedlings assessed as inhibition of disease measured after 7 days post fungal inoculation Phytophthora infestans 0.0 %
Fungicidal activity against Macrophomina phaseolina in non-grafted Melon plants cv. 6405 plots assessed as disease incidence exposed to compound at 300 ml/1000 m2 of commercial product applied as soil drench three times during growing season (Rvb = 65%) Macrophomina phaseolina 15.0 %
Fungicidal activity against Macrophomina phaseolina assessed as mycelial growth inhibition incubated at 27 degC for 5 days Macrophomina phaseolina 2.96 mg.kg-1
Antifungal activity against Blumeria graminis f. sp. tritici infected in 125 ug/mL compound pre-treated 7 day old tomato plants assessed as inhibition of wheat powdery mildew disease measured after 10 days post fungal inoculation Blumeria graminis f. sp. tritici 100.0 %
Antifungal activity against Puccinia recondita infected 125 ug/mL compound pre-treated 7 day old tomato plants assessed as inhibition of wheat brown rust disease measured after 10 days post fungal inoculation Puccinia recondita 100.0 %
Fungicidal activity against Ustilago maydis ATCC 14826 assessed as inhibition of fungal cell count Ustilago maydis 0.25 ug.mL-1
Fungicidal activity against Pyrenophora teres assessed as inhibition of radial growth Pyrenophora teres 0.4 ug.mL-1
Fungicidal activity against Fusarium graminearum assessed as inhibition of radial growth Fusarium graminearum 4.0 ug.mL-1
Fungicidal activity against Oculimacula yallundae assessed as inhibition of radial growth Oculimacula yallundae 0.45 ug.mL-1
Fungicidal activity against Cercospora beticola assessed as inhibition of radial growth Cercospora beticola 0.12 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of radial growth Botryotinia fuckeliana 0.04 ug.mL-1
Fungicidal activity against Athelia rolfsii Athelia rolfsii 25.0 ug.mL-1
Fungicidal activity against Helminthosporium oryzae Helminthosporium 0.1 ug.mL-1
Fungicidal activity against Cercospora beticola Cercospora beticola 1.5 ug.mL-1
Antifungal activity against Ustilago maydis sporidia assessed as swollen, multicellular and branched sporidia at 0.25 to 50 mg/ml measured after 18 hr by light microscopy Ustilago maydis None
Fungicidal activity against Podosphaera fuliginea inoculated in Phaseolus vulgaris placed in growth room after 24 hr incubation assessed as disease cure after 24 hr of inoculation Podosphaera fuliginea 0.9 ug.mL-1
Antifungal activity against Ustilago maydis sporidia assessed as cell division at 0.25 to 50 mg/ml by light microscopy Ustilago maydis None
Fungicidal activity against Podosphaera fuliginea inoculated in Phaseolus vulgaris placed in growth room after 24 hr incubation assessed as direct protection after 6 to 10 days Podosphaera fuliginea 0.05 ug.mL-1
Fungicidal activity against Uromyces appendiculatus inoculated in Phaseolus vulgaris placed in growth room after 24 hr incubation assessed as disease cure after 24 hr of inoculation Uromyces appendiculatus 25.0 ug.mL-1
Fungicidal activity against Uromyces appendiculatus inoculated in Phaseolus vulgaris placed in growth room after 24 hr incubation assessed as direct protection after 6 to 10 days Uromyces appendiculatus 25.0 ug.mL-1
Antifungal activity against Ustilago maydis assessed as inhibition of radial growth on potato dextrose Ustilago maydis 0.25 ug.mL-1
Antifungal activity against Pyrenophora teres assessed as inhibition of radial growth on potato dextrose Pyrenophora teres 0.4 ug.mL-1
Antifungal activity against Cochliobolus heterostrophus assessed as inhibition of radial growth on potato dextrose Cochliobolus heterostrophus 0.1 ug.mL-1
Antifungal activity against Oculimacula yallundae assessed as inhibition of radial growth on potato dextrose Oculimacula yallundae 0.45 ug.mL-1
Antifungal activity against Fusarium graminearum assessed as inhibition of radial growth on potato dextrose Fusarium graminearum 4.0 ug.mL-1
Antifungal activity against Cercospora beticola assessed as inhibition of radial growth on potato dextrose Cercospora beticola 0.12 ug.mL-1
Antifungal activity against Botryotinia fuckelianaassessed as inhibition of radial growth on potato dextrose Botryotinia fuckeliana 1.2 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2137654
PubChem 80277
SureChEMBL SCHEMBL36997