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

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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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NVXIHLDVZBHXAA-UHFFFAOYSA-N
Smiles	CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(F)c3
InChI	InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(15-6-5-7-16(24)10-15)28(17-9-8-13(3)18(23)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H22ClFN4O2S
Molecular Weight	460.95
AlogP	4.8
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	31.0

Assay Description	Organism	Bioactivity	Reference
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 100 ug/ml	Tobacco mosaic virus	34.0 %
In vitro antiviral activity against Tobacco mosaic virus (TMV) infected tobacco leaves at 500 ug/ml	Tobacco mosaic virus	18.0 %
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	69.0 %
Fungicidal activity against Botryosphaeria berengeriana at 50 ug/ml by growth inhibition method	Botryosphaeria berengeriana	38.0 %
Fungicidal activity against Phytophthora infestans at 50 ug/ml by growth inhibition method	Phytophthora infestans	18.0 %
Fungicidal activity against Fusarium oxysporum at 50 ug/ml by growth inhibition method	Fusarium oxysporum	19.0 %
Fungicidal activity against Fusarium graminearum at 50 ug/ml by growth inhibition method	Fusarium graminearum	23.0 %
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	33.0 %
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	42.0 %
Fungicidal activity against Botryotinia fuckeliana at 50 ug/ml by growth inhibition method	Botryotinia fuckeliana	78.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229446
PubChem	46867506

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).