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 PKFGFVIGQFOFEH-OBGWFSINSA-N
Smiles COCCOP(=O)(OCCOC)C(N\C(=C(\C#N)/C(=O)N)\SC)c1ccccc1
InChI
InChI=1S/C18H26N3O6PS/c1-24-9-11-26-28(23,27-12-10-25-2)17(14-7-5-4-6-8-14)21-18(29-3)15(13-19)16(20)22/h4-8,17,21H,9-12H2,1-3H3,(H2,20,22)/b18-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N3O6PS
Molecular Weight 443.45
AlogP 0.68
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 168.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected left side of tobacco leaves assessed as inactivation effect by decreasing local lesion number at 500 mg/l co-incubated with virus for 30 min before inoculation onto leaves measured at 3-4 days after viral challenge Tobacco mosaic virus 66.7 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected left side of tobacco leaves assessed as curative effect by decreasing local lesion number at 500 mg/l treated after viral inoculation measured at 3-4 days after viral challenge Tobacco mosaic virus 43.2 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) infected left side of tobacco leaves assessed as protective effect by decreasing local lesion number at 500 mg/l treated 12 hr before viral inoculation measured at 3-4 days after viral challenge Tobacco mosaic virus 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227711
PubChem 45276982