DIMETHOMORPH

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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 QNBTYORWCCMPQP-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C(=CC(=O)N2CCOCC2)c3ccc(Cl)cc3
InChI
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22ClNO4
Molecular Weight 387.86
AlogP 3.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 48.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phytophthora infestans infected compound pre-treated tomato plant seedlings assessed as tomato late blight disease control efficacy at 10 ug/mL measured after 2 days under greenhouse conditions Phytophthora infestans 100.0 %
Antifungal activity against Phytophthora infestans infected compound pre-treated tomato plant seedlings assessed as tomato late blight disease control efficacy at 2 ug/mL measured after 2 days under greenhouse conditions Phytophthora infestans 64.0 %
Fungicidal activity against Sclerotinia sclerotiorum in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control Sclerotinia sclerotiorum 98.4 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control Pseudoperonospora cubensis 83.8 %
Fungicidal activity against Ascochyta citrallina in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control Ascochyta 98.4 %
Fungicidal activity against Pseudomonas syringae pv. lachrymans in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control Pseudomonas syringae pv. lachrymans 14.0 %
Fungicidal activity against Corynespora cassiicola in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control Corynespora cassiicola 95.3 %
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of sodium phosphate Phytophthora capsici 44.06 %
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of iodoacetic acid Phytophthora capsici 51.62 %
Inhibition of intact mycelial respiration of Phytophthora capsici assessed as superpose rate of oxygen consumption at 100 ug/mL in presence of malonic acid Phytophthora capsici 49.91 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of sodium phosphate Phytophthora capsici 54.99 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of iodoacetic acid Phytophthora capsici 61.07 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL in presence of malonic acid Phytophthora capsici 59.6 %
Inhibition of intact mycelial respiration of Phytophthora capsici at 100 ug/mL Phytophthora capsici 19.43 %
In vivo antifungal activity against Phytophthora infestans zoospores infected tomato seedlings assessed as control of tomato late blight disease development at 2 ug/ml treated 1 day before spore inoculation measured 3 days after inoculation Phytophthora infestans 85.0 %
In vivo antifungal activity against Phytophthora infestans zoospores infected tomato seedlings assessed as control of tomato late blight disease development at 10 ug/ml treated 1 day before spore inoculation measured 3 days after inoculation Phytophthora infestans 100.0 %
Antifungal activity against Thanatephorus cucumeris at 50 ug/ml by poisoned food technique Thanatephorus cucumeris 23.5 %
Antifungal activity against Sclerotinia sclerotiorum at 50 ug/ml by poisoned food technique Sclerotinia sclerotiorum 20.0 %
Antifungal activity against Ceratobasidium cereale at 50 ug/ml by poisoned food technique Ceratobasidium cereale 40.0 %
Antifungal activity against Rhizoctonia solani at 50 ug/ml by poisoned food technique Rhizoctonia solani 68.3 %
Antifungal activity against Phytophthora infestans at 50 ug/ml by poisoned food technique Phytophthora infestans 9.1 %
Antifungal activity against Macrophoma kuwatsukai at 50 ug/ml by poisoned food technique Macrophoma 6.3 %
Antifungal activity against Fusarium fujikuroi at 50 ug/ml by poisoned food technique Fusarium fujikuroi 20.0 %
Antifungal activity against Fusarium graminearum at 50 ug/ml by poisoned food technique Fusarium graminearum 0.0 %
Antifungal activity against Mycosphaerella arachidis at 50 ug/ml by poisoned food technique Mycosphaerella arachidis 0.0 %
Antifungal activity against Cochliobolus heterostrophus at 50 ug/ml by poisoned food technique Cochliobolus heterostrophus 17.4 %
Antifungal activity against Botryotinia fuckeliana at 50 ug/ml by poisoned food technique Botryotinia fuckeliana 18.5 %
Antifungal activity against Alternaria solani at 50 ug/ml by poisoned food technique Alternaria solani 5.9 %
Antifungal activity against Alternaria mali at 50 ug/ml by poisoned food technique Alternaria mali 7.1 %
Antifungal activity against Alternaria kikuchiana at 50 ug/ml by poisoned food technique Alternaria kikuchiana 22.7 %
Fungicidal activity against tomato late blight disease-causing Phytophthora infestans at 300 g ai/ha Phytophthora infestans 100.0 %
Insecticidal activity against Empoasca fabae (potato leafhopper) at 300 g ai/ha Empoasca fabae 0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) at 300 g ai/ha Myzus persicae 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL3138617
PubChem 86298
SureChEMBL SCHEMBL54189
CONTENTS