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 NJXZCCISKDQYAV-UHFFFAOYSA-N
Smiles Cc1nnsc1C2=NNC3SC(=NN23)CCl
InChI
InChI=1S/C7H7ClN6S2/c1-3-5(16-13-9-3)6-10-11-7-14(6)12-4(2-8)15-7/h7,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7ClN6S2
Molecular Weight 274.75
AlogP 1.71
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 119.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Nicotiana tabacum (tobacco) plant at 50 to 500 ug/mL Nicotiana tabacum None
Antiviral activity against Tobacco mosaic virus (TMV) infected leaves assessed as viral inhibition at 100 ug/mL at 25 degC for 72 hr Tobacco mosaic virus None
Antiviral activity against Tobacco mosaic virus (TMV) infected leaves assessed as viral inhibition at 50 ug/mL at 25 degC for 72 hr Tobacco mosaic virus 29.17 %
Antiviral activity against Tobacco mosaic virus (TMV) infected leaves assessed as viral inhibition at 500 ug/mL at 25 degC for 72 hr Tobacco mosaic virus None
Fungicide activity against Rhizoctonia solani Kuhn assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Rhizoctonia solani None
Fungicide activity against Puccinia triticina assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Puccinia triticina None
Fungicide activity against Thanatephorus cucumeris assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Thanatephorus cucumeris 38.4 %
Fungicide activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Botryosphaeria berengeriana 33.3 %
Fungicide activity against Phytophthora infestans assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Phytophthora infestans 11.4 %
Fungicide activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Fusarium graminearum 33.3 %
Fungicide activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Fusarium oxysporum 25.0 %
Fungicide activity against Colletotrichum lagenaria assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Colletotrichum lagenaria 4.3 %
Fungicide activity against Cercospora beticola assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Cercospora beticola 21.4 %
Fungicide activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Mycosphaerella arachidis 34.8 %
Fungicide activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Botryotinia fuckeliana 65.2 %
Fungicide activity against Alternaria solani assessed as growth inhibition at 50 ug/mL at 24 to 26 degC measured after 2 days Alternaria solani 23.8 %

Cross References

Resources Reference
ChEMBL CHEMBL2228055