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 STFLBSVRMIRDPA-UHFFFAOYSA-N
Smiles Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3)C(=O)c4snnc4C
InChI
InChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27FN4O2S
Molecular Weight 466.57
AlogP 5.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 103.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Induction of systemic acquired resistance activity in TMV infected-Nicotiana tabacum (tobacco) leaves at 50 ug/ml Nicotiana tabacum 69.0 %
Induction of systemic acquired resistance activity in TMV infected-Nicotiana tabacum (tobacco) leaves at 100 ug/ml Nicotiana tabacum 54.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as inactivation effect at 100 ug/ml co-treated with virus for 30 min before inoculation onto leaves measured at 2-3 days after viral challenge Tobacco mosaic virus 11.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as inactivation effect at 500 ug/ml co-treated with virus for 30 min before inoculation onto leaves measured at 2-3 days after viral challenge Tobacco mosaic virus 29.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as curative effect at 100 ug/ml treated after viral inoculation measured at 2-3 days after viral challenge Tobacco mosaic virus 47.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as curative effect at 500 ug/ml treated after viral inoculation measured at 2-3 days after viral challenge Tobacco mosaic virus 81.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as protective effect at 100 ug/ml treated 12 hr before viral inoculation measured at 2-3 days after viral challenge Tobacco mosaic virus 41.0 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves assessed as protective effect at 500 ug/ml treated 12 hr before viral inoculation measured at 2-3 days after viral challenge Tobacco mosaic virus 49.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 100 ug/ml Tobacco mosaic virus 19.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml Tobacco mosaic virus 19.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method Phytophthora infestans 5.0 %
Fungicidal activity against Rhizoctonia solani at 50 ug/ml by growth inhibition method Rhizoctonia solani 28.0 %
Fungicidal activity against Colletotrichum lagenaria at 50 ug/ml by growth inhibition method Colletotrichum lagenaria 14.0 %
Fungicidal activity against Magnaporthe grisea at 50 ug/ml by growth inhibition method Magnaporthe grisea 14.0 %
Fungicidal activity against Thanatephorus cucumeris at 50 ug/ml by growth inhibition method Thanatephorus cucumeris 0.0 %
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method Fusarium graminearum 45.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method Botryosphaeria berengeriana 0.0 %
Fungicidal activity against Alternaria solani at 50 ug/ml by growth inhibition method Alternaria solani 0.0 %
Fungicidal activity against Mycosphaerella arachidis at 50 ug/ml by growth inhibition method Mycosphaerella arachidis 21.0 %
Fungicidal activity against Fusarium oxysporum at 50 ug/ml by growth inhibition method Fusarium oxysporum None
Fungicidal activity against Cercospora beticola at 50 ug/ml by growth inhibition method Cercospora beticola 33.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227865
PubChem 45276168