Synonyms
UNII 5A8K850HDE
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 GYSSRZJIHXQEHQ-UHFFFAOYSA-N
Smiles CC1=C(SCCO1)C(=O)Nc2ccccc2
InChI
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13NO2S
Molecular Weight 235.3
AlogP 1.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.63
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Puccinia recondita infected compound pre-treated wheat plant seedlings assessed as wheat leaf rust disease control efficacy at 20 ug/mL under greenhouse conditions Puccinia recondita 43.0 %
Antifungal activity against Puccinia recondita infected compound pre-treated wheat plant seedlings assessed as wheat leaf rust disease control efficacy at 50 ug/mL under greenhouse conditions Puccinia recondita 100.0 %
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by germ tube elongation assay Oculimacula yallundae 1.4
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 1.4
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by germ tube elongation assay Oculimacula yallundae 1.2
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 1.2
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 to EC50 for wild type Oculimacula yallundae TriS by germ tube elongation assay Oculimacula yallundae 1.0
Fungicidal activity against Oculimacula yallundae assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula yallundae 2.5 ug.mL-1
Antifungal activity against Fusarium oxysporum assessed as inhibition of mycelium growth at 100 ug/ml Fusarium oxysporum 23.6 %
Antifungal activity against Cytospora mandshurica assessed as inhibition of mycelium growth at 100 ug/ml Cytospora None
Antifungal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 100 ug/ml Fusarium graminearum 56.3 %

Cross References

Resources Reference
ChEMBL CHEMBL1231667
FDA SRS 5A8K850HDE
PubChem 21307
SureChEMBL SCHEMBL18392
ZINC ZINC00043478