N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE

/static/temp/default.svg Search structure
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 VKTWARNEQIWHBG-UHFFFAOYSA-N
Smiles CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(cc3)[N+](=O)[O-]
InChI
InChI=1S/C22H22FN5O4S/c1-12(2)24-21(29)20(15-6-9-16(10-7-15)28(31)32)27(17-8-5-13(3)18(23)11-17)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22FN5O4S
Molecular Weight 471.5
AlogP 4.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 149.25
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 66.0 %
Phytotoxicity against Nicotiana tabacum (tobacco) plant Nicotiana tabacum None
Induction of systemic acquired resistance activity in TMV infected-Nicotiana tabacum (tobacco) leaves at 100 ug/ml Nicotiana tabacum 7.0 %
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 65.0 %
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 62.0 %
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 0.0 %
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 17.0 %
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 26.0 %
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 27.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 100 ug/ml Tobacco mosaic virus 9.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml Tobacco mosaic virus 25.0 %
Fungicidal activity against Rhizoctonia solani at 50 ug/ml by growth inhibition method Rhizoctonia solani 17.0 %
Fungicidal activity against Puccinia triticina at 50 ug/ml by growth inhibition method Puccinia triticina 0.0 %
Fungicidal activity against Thanatephorus cucumeris at 50 ug/ml by growth inhibition method Thanatephorus cucumeris 22.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method Botryosphaeria berengeriana 0.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method Phytophthora infestans 13.0 %
Fungicidal activity against Fusarium oxysporum at 50 ug/ml by growth inhibition method Fusarium oxysporum None
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method Fusarium graminearum 0.0 %
Fungicidal activity against Colletotrichum lagenaria at 50 ug/ml by growth inhibition method Colletotrichum lagenaria 0.0 %
Fungicidal activity against Cercospora beticola at 50 ug/ml by growth inhibition method Cercospora beticola 25.0 %
Fungicidal activity against Mycosphaerella arachidis at 50 ug/ml by growth inhibition method Mycosphaerella arachidis 27.0 %
Fungicidal activity against Alternaria solani at 50 ug/ml by growth inhibition method Alternaria solani 0.0 %
Fungicidal activity against Botryotinia fuckeliana at 50 ug/ml by growth inhibition method Botryotinia fuckeliana None

Cross References

Resources Reference
ChEMBL CHEMBL2229432
PubChem 46867781
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