N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2,4-DIHYDROXYTHIOBENZAMIDE

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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	KHNMUHDWKGQNIK-UHFFFAOYSA-N
Smiles	Oc1ccc(C(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(O)c1
InChI	InChI=1S/C15H9F6NO2S/c16-14(17,18)7-3-8(15(19,20)21)5-9(4-7)22-13(25)11-2-1-10(23)6-12(11)24/h1-6,23-24H,(H,22,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9F6NO2S
Molecular Weight	381.29
AlogP	5.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	84.58
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Octanol-water partition coefficient, log P of the compound	None	4.75
Lipophilicity, log K of the compound in water	None	6.06
Antifungal activity against Phytophthora cactorum assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 5 days	Phytophthora cactorum	51.0 %
Antifungal activity against Phytophthora cactorum assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 5 days	Phytophthora cactorum	81.0 %
Antifungal activity against Fusarium culmorum assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 5 days	Fusarium culmorum	51.0 %
Antifungal activity against Fusarium culmorum assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 5 days	Fusarium culmorum	81.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 4 days	Rhizoctonia solani	21.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 4 days	Rhizoctonia solani	81.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 3 days	Botryotinia fuckeliana	51.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 3 days	Botryotinia fuckeliana	81.0 %
Antifungal activity against Alternaria alternata assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 5 days	Alternaria alternata	51.0 %
Antifungal activity against Alternaria alternata assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 5 days	Alternaria alternata	81.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269789

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).