N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(4-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-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 SHSWOZWUCFCAQJ-UHFFFAOYSA-N
Smiles CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(O)cc3
InChI
InChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-9-17(28)10-7-15)27(16-8-5-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClN4O3S
Molecular Weight 458.96
AlogP 4.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 123.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Induction of systemic acquired resistance activity in TMV infected-Nicotiana tabacum (tobacco) leaves at 50 ug/ml Nicotiana tabacum 23.0 %
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 64.0 %
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 None
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 None
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 8.0 %
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 36.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 200 ug/ml Tobacco mosaic virus 0.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml Tobacco mosaic virus 4.0 %
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 65.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method Botryosphaeria berengeriana 36.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method Phytophthora infestans 23.0 %
Fungicidal activity against Fusarium oxysporum at 50 ug/ml by growth inhibition method Fusarium oxysporum 23.0 %
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method Fusarium graminearum 20.0 %
Fungicidal activity against Colletotrichum lagenaria at 50 ug/ml by growth inhibition method Colletotrichum lagenaria 10.0 %
Fungicidal activity against Cercospora beticola at 50 ug/ml by growth inhibition method Cercospora beticola 17.0 %
Fungicidal activity against Mycosphaerella arachidis at 50 ug/ml by growth inhibition method Mycosphaerella arachidis 17.0 %
Fungicidal activity against Alternaria solani at 50 ug/ml by growth inhibition method Alternaria solani 37.0 %
Fungicidal activity against Botryotinia fuckeliana at 50 ug/ml by growth inhibition method Botryotinia fuckeliana 76.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229303
PubChem 46867645
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