N-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-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	GRWDGARDSFRARY-UHFFFAOYSA-N
Smiles	Cc1nnsc1C(=O)Nc2nc(cs2)c3ccc(Cl)cc3
InChI	InChI=1S/C13H9ClN4OS2/c1-7-11(21-18-17-7)12(19)16-13-15-10(6-20-13)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H9ClN4OS2
Molecular Weight	336.82
AlogP	3.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	124.25
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Puccinia triticina inoculated on 500 ug/mL compound pre-treated wheat plants with 3 to 5 leaves assessed as growth inhibition	Puccinia triticina	0.0 %
Antifungal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Alternaria solani	0.0 %
Antifungal activity against Fusarium oxysporum f. sp. vasinfectum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium oxysporum f. sp. vasinfectum	40.0 %
Antifungal activity against Alternaria kikuchiana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Alternaria kikuchiana	0.0 %
Antifungal activity against Glomerella cingulata assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Glomerella cingulata	68.4 %
Antifungal activity against Colletotrichum lagenaria assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Colletotrichum lagenaria	13.3 %
Antifungal activity against Valsa mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Valsa mali	88.9 %
Antifungal activity against Alternaria mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Alternaria mali	15.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Sclerotinia sclerotiorum	61.5 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Botryotinia fuckeliana	12.0 %
Antifungal activity against Villosiclava virens assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Villosiclava virens	11.1 %
Antifungal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium graminearum	18.8 %
Antifungal activity against Phomopsis asparagi assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Phomopsis asparagi	37.5 %
Antifungal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Mycosphaerella arachidis	29.4 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium oxysporum	46.7 %
Antifungal activity against Fusarium fujikuroi assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium fujikuroi	64.3 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 500 ug/mL compound through leaf spray followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method	Tobacco mosaic virus	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252689
PubChem	21008250
ZINC	ZINC28284640

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).