N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-PHENYLETHYL)-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 ODDXSEJZRGGRII-UHFFFAOYSA-N
Smiles CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3
InChI
InChI=1S/C22H23ClN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClN4O2S
Molecular Weight 442.96
AlogP 4.6
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 30.0
Assay Description Organism Bioactivity Reference
Induction of systemic acquired resistance activity in TMV infected-Nicotiana tabacum (tobacco) leaves at 50 ug/ml Nicotiana tabacum 33.0 %
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 41.0 %
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 50.0 %
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 65.0 %
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 30.0 %
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 46.0 %
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 40.0 %
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 57.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 200 ug/ml Tobacco mosaic virus 30.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml Tobacco mosaic virus 43.0 %
Fungicidal activity against Rhizoctonia solani at 50 ug/ml by growth inhibition method Rhizoctonia solani None
Fungicidal activity against Puccinia triticina at 50 ug/ml by growth inhibition method Puccinia triticina None
Fungicidal activity against Thanatephorus cucumeris at 50 ug/ml by growth inhibition method Thanatephorus cucumeris 64.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method Botryosphaeria berengeriana 47.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method Phytophthora infestans 12.0 %
Fungicidal activity against Fusarium oxysporum at 50 ug/ml by growth inhibition method Fusarium oxysporum 36.0 %
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method Fusarium graminearum 13.0 %
Fungicidal activity against Colletotrichum lagenaria at 50 ug/ml by growth inhibition method Colletotrichum lagenaria 11.0 %
Fungicidal activity against Cercospora beticola at 50 ug/ml by growth inhibition method Cercospora beticola 0.0 %
Fungicidal activity against Mycosphaerella arachidis at 50 ug/ml by growth inhibition method Mycosphaerella arachidis 21.0 %
Fungicidal activity against Alternaria solani at 50 ug/ml by growth inhibition method Alternaria solani 39.0 %
Fungicidal activity against Botryotinia fuckeliana at 50 ug/ml by growth inhibition method Botryotinia fuckeliana 85.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229439
PubChem 46867374
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