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 UWXNZFRBDKSYPS-UHFFFAOYSA-N
Smiles CCCOP(=O)(OCCC)C(NC(=O)c1cccc(F)c1)c2ccccc2
InChI
InChI=1S/C20H25FNO4P/c1-3-13-25-27(24,26-14-4-2)20(16-9-6-5-7-10-16)22-19(23)17-11-8-12-18(21)15-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25FNO4P
Molecular Weight 393.39
AlogP 4.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 74.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 149.9 ug.mL-1
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 62.5 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 40.1 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 125 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 46.0 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 250 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 65.0 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 545.5 ug.mL-1
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 125 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 12.9 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 250 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 21.0 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 500 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 43.0 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 500 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 86.6 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on 500 ug/mL compound smeared Nicotiana tabacum leaves assessed as protective effect against viral infection measured 3 to 4 days post viral infection Tobacco mosaic virus 50.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2228016
PubChem 24787414