5,7-DIMETHYLPYRAZOLO[3',4':4,5]THIAZOLO-[2,3-C]-1,2,4-TRIAZOLE

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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 GXHXWYPFYXTSRC-UHFFFAOYSA-N
Smiles Cc1nn(C)c2c1sc3nncn23
InChI
InChI=1S/C7H7N5S/c1-4-5-6(11(2)10-4)12-3-8-9-7(12)13-5/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N5S
Molecular Weight 193.23
AlogP 0.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 76.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Penicillium crustosum assessed as color variation of hyphae at 200 ug/ml after 5 days by electron microscopy Penicillium crustosum None
Antifungal activity against Hypocrea rufa assessed as bleaching of hyphae at 200 ug/ml after 5 days by electron microscopy Hypocrea rufa None
Antifungal activity against Magnaporthe grisea assessed as bleaching of hyphae at 200 ug/ml after 5 days by electron microscopy Magnaporthe grisea None
Antifungal activity against Alternaria solani Nees assessed as bleaching of hyphae at 200 ug/ml after 5 days by electron microscopy Alternaria solani None
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of pigmentation of hyphae at 200 ug/ml after 5 days by electron microscopy Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as anamalous stratification at septa at 200 ug/ml after 5 days by electron microscopy Botryotinia fuckeliana None
Antifungal activity against Thielaviopsis basicola assessed as growth inhibition at 200 ug/ml after 5 days Thielaviopsis basicola 0.0 %
Antifungal activity against Thielaviopsis basicola assessed as growth inhibition at 100 ug/ml after 5 days Thielaviopsis basicola 0.0 %
Antifungal activity against Alternaria solani assessed as growth inhibition at 200 ug/ml after 5 days Alternaria solani 23.4 %
Antifungal activity against Alternaria solani assessed as growth inhibition at 100 ug/ml after 5 days Alternaria solani 0.0 %
Antifungal activity against Sclerotinia minor assessed as growth inhibition at 200 ug/ml after 5 days Sclerotinia minor 0.0 %
Antifungal activity against Sclerotinia minor assessed as growth inhibition at 100 ug/ml after 5 days Sclerotinia minor 0.0 %
Antifungal activity against Penicillium crustosum assessed as growth inhibition at 200 ug/ml after 5 days Penicillium crustosum 10.0 %
Antifungal activity against Penicillium crustosum assessed as growth inhibition at 100 ug/ml after 5 days Penicillium crustosum 0.0 %
Antifungal activity against Penicillium italicum ATCC 48952 assessed as growth inhibition at 200 ug/ml after 5 days Penicillium italicum 0.0 %
Antifungal activity against Penicillium italicum ATCC 48952 assessed as growth inhibition at 100 ug/ml after 5 days Penicillium italicum 0.0 %
Antifungal activity against Hypocrea rufa assessed as growth inhibition at 200 ug/ml after 5 days Hypocrea rufa 0.0 %
Antifungal activity against Hypocrea rufa assessed as growth inhibition at 100 ug/ml after 5 days Hypocrea rufa 0.0 %
Antifungal activity against Trichoderma harzianum (Pers.)-Tul assessed as growth inhibition at 100 ug/ml after 5 days Trichoderma harzianum 0.0 %
Antifungal activity against Botryotinia fuckeliana assessed as increased quantities of material in immediate layer of cell wall at 200 ug/ml after 5 days by electron microscopy Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 200 ug/ml after 5 days Botryotinia fuckeliana 65.4 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 100 ug/ml after 5 days Botryotinia fuckeliana 28.8 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ug/ml after 5 days Botryotinia fuckeliana 14.6 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 10 ug/ml after 5 days Botryotinia fuckeliana 10.8 %
Antifungal activity against Magnaporthe grisea assessed as growth inhibition at 200 ug/ml after 5 days Magnaporthe grisea 59.1 %
Antifungal activity against Magnaporthe grisea assessed as growth inhibition at 100 ug/ml after 5 days Magnaporthe grisea 20.5 %
Antifungal activity against Magnaporthe grisea assessed as growth inhibition at 10 ug/ml after 5 days Magnaporthe grisea 12.2 %
Antifungal activity against Sclerotinia minor assessed as color variation of hyphae at 200 ug/ml after 5 days by electron microscopy Sclerotinia minor None
Antifungal activity against Trichoderma harzianum (Pers.)-Tul assessed as growth inhibition at 200 ug/ml after 5 days Trichoderma harzianum 0.0 %
Antifungal activity against Magnaporthe grisea assessed as growth inhibition at 50 ug/ml after 5 days Magnaporthe grisea 13.0 %
Antifungal activity against Thielaviopsis basicola Went assessed as color variation of hyphae at 200 ug/ml after 5 days by electron microscopy Thielaviopsis basicola None
Antifungal activity against Penicillium italicum ATCC 48952 assessed as color variation of hyphae at 200 ug/ml after 5 days by electron microscopy Penicillium italicum None
Antifungal activity against Trichoderma harzianum (Pers.)-Tul assessed as color variation of hyphae at 200 ug/ml after 5 days by electron microscopy Trichoderma harzianum None

Cross References

Resources Reference
ChEMBL CHEMBL2269098
PubChem 15836914
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