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 OWFZOCMMKSBKNZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(c3)[N+](=O)[O-])C(=O)c4snnc4C
InChI
InChI=1S/C25H26ClN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26ClN5O4S
Molecular Weight 528.02
AlogP 5.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 149.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0
Assay Description Organism Bioactivity Reference
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 100 ug/ml Tobacco mosaic virus 11.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml Tobacco mosaic virus 9.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method Phytophthora infestans 41.0 %
Fungicidal activity against Rhizoctonia solani at 50 ug/ml by growth inhibition method Rhizoctonia solani 40.0 %
Fungicidal activity against Colletotrichum lagenaria at 50 ug/ml by growth inhibition method Colletotrichum lagenaria 26.0 %
Fungicidal activity against Magnaporthe grisea at 50 ug/ml by growth inhibition method Magnaporthe grisea 0.0 %
Fungicidal activity against Thanatephorus cucumeris at 50 ug/ml by growth inhibition method Thanatephorus cucumeris 20.0 %
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method Fusarium graminearum 12.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method Botryosphaeria berengeriana 19.0 %
Fungicidal activity against Alternaria solani at 50 ug/ml by growth inhibition method Alternaria solani 38.0 %
Fungicidal activity against Mycosphaerella arachidis at 50 ug/ml by growth inhibition method Mycosphaerella arachidis 57.0 %
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 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227858
PubChem 45276334