2-(2-(DIETHOXYPHOSPHOROTHIOYL)PHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE

/static/temp/default.svg Search structure
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 JXGUITLOLYCVEB-ROMGYVFFSA-N
Smiles CCOP(=S)(OCC)O\C(=N/N=C/1\C(=O)Nc2ccccc12)\COc3ccccc3P(=S)(OCC)OCC
InChI
InChI=1S/C24H31N3O7P2S2/c1-5-30-35(37,31-6-2)21-16-12-11-15-20(21)29-17-22(34-36(38,32-7-3)33-8-4)26-27-23-18-13-9-10-14-19(18)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N3O7P2S2
Molecular Weight 599.6
AlogP 4.35
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 193.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 93.8 %
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 79.9 %
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 72.8 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 92.8 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 80.0 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 71.6 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 95.6 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 81.2 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 72.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2228712
PubChem 76307884
CONTENTS