2-HEPTYL-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE

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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 GXOGSOUXXAOJJE-UHFFFAOYSA-N
Smiles CCCCCCCc1oc(nn1)c2snnc2C
InChI
InChI=1S/C12H18N4OS/c1-3-4-5-6-7-8-10-14-15-12(17-10)11-9(2)13-16-18-11/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N4OS
Molecular Weight 266.36
AlogP 3.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 92.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Puccinia triticina inoculated on 500 ug/mL compound pre-treated wheat plants with 3 to 5 leaves assessed as growth inhibition Puccinia triticina 83.0 %
Antifungal activity against Ceratobasidium cereale assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Ceratobasidium cereale 0.0 %
Antifungal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Botryosphaeria berengeriana 25.4 %
Antifungal activity against Phytophthora infestans assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Phytophthora infestans 100.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Rhizoctonia solani 26.6 %
Antifungal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Alternaria solani 31.6 %
Antifungal activity against Fusarium oxysporum f. sp. vasinfectum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Fusarium oxysporum f. sp. vasinfectum 0.0 %
Antifungal activity against Glomerella cingulata assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Glomerella cingulata 42.1 %
Antifungal activity against Valsa mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Valsa mali 0.0 %
Antifungal activity against Alternaria mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Alternaria mali 38.9 %
Antifungal activity against Sclerotinia sclerotiorum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Sclerotinia sclerotiorum 32.1 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Botryotinia fuckeliana 0.0 %
Antifungal activity against Villosiclava virens assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Villosiclava virens 0.0 %
Antifungal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Fusarium graminearum 34.2 %
Antifungal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Mycosphaerella arachidis 0.0 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Fusarium oxysporum 12.5 %
Antifungal activity against Fusarium fujikuroi assessed as growth inhibition at 50 ug/mL measured after 2 days post dose Fusarium fujikuroi 21.1 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 500 ug/mL compound through leaf spray followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method Tobacco mosaic virus 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252542
PubChem 44128242
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