N-(4-CHLOROPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE

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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	ZXBGBCVXFDJDNA-UHFFFAOYSA-N
Smiles	Clc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1
InChI	InChI=1S/C15H9Cl3N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9Cl3N2S
Molecular Weight	355.67
AlogP	6.32
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	53.16
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4-desmethyl sterols at 1 x 10'-4 M after 3 hr	Saccharomyces cerevisiae	15.3 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4alpha-methyl sterols at 1 x 10'-4 M after 3 hr	Saccharomyces cerevisiae	0.7 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4,4-dimethyl sterols at 1 x 10'-4 M after 3 hr	Saccharomyces cerevisiae	0.9 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 2,3-oxidosqualene at 1 x 10'-4 M after 3 hr	Saccharomyces cerevisiae	1.9 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4alpha-methyl sterols at 1 x 10'-5 M after 3 hr	Saccharomyces cerevisiae	1.7 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4,4-dimethyl sterols at 1 x 10'-5 M after 3 hr	Saccharomyces cerevisiae	1.5 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 2,3-oxidosqualene at 1 x 10'-5 M after 3 hr	Saccharomyces cerevisiae	3.6 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into squalene at 1 x 10'-5 M after 3 hr	Saccharomyces cerevisiae	44.9 %
Antifungal activity against Botryotinia fuckeliana assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-5 M	Botryotinia fuckeliana	86.7 %
Antifungal activity against Botryotinia fuckeliana assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-6 M	Botryotinia fuckeliana	72.5 %
Antifungal activity against Botryotinia fuckeliana assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-7 M	Botryotinia fuckeliana	7.5 %
Antifungal activity against Trichophyton mentagrophytes assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-7 M	Trichophyton mentagrophytes	85.8 %
Antifungal activity against Trichophyton mentagrophytes assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-8 M	Trichophyton mentagrophytes	67.4 %
Antifungal activity against Trichophyton mentagrophytes assessed as accumulation of squalene using [2-14C]acetate at 1 x 10'-9 M	Trichophyton mentagrophytes	28.5 %
Antifungal activity against Magnaporthe oryzae	Magnaporthe oryzae	0.4 ug.mL-1
Antifungal activity against Trichophyton mentagrophytes	Trichophyton mentagrophytes	0.03 ug.mL-1
Antifungal activity against Botryotinia fuckeliana	Botryotinia fuckeliana	0.05 ug.mL-1
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into 4-desmethyl sterols at 1 x 10'-5 M after 3 hr	Saccharomyces cerevisiae	47.2 %
Inhibition of squalene epoxidase in Saccharomyces cerevisiae IFO 1346 assessed as incorporation of [2-14C]mevalonate into squalene at 1 x 10'-4 M after 3 hr	Saccharomyces cerevisiae	80.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270801
PubChem	76334150
SureChEMBL	SCHEMBL9438643

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).