3-(TERT-BUTYLCARBAMOYL)-1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID


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	MENMAUFKTXRQFE-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C(=O)NC(C)(C)C
InChI	InChI=1S/C17H16Cl2F3N3O3/c1-7-11(15(27)28)12(14(26)23-16(2,3)4)24-25(7)13-9(18)5-8(6-10(13)19)17(20,21)22/h5-6H,1-4H3,(H,23,26)(H,27,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H16Cl2F3N3O3
Molecular Weight	438.23
AlogP	4.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	84.22
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Antifungal activity against logarithmic phase of Magnaporthe grisea ATCC 64413 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment	Magnaporthe grisea	24.4 %
Antifungal activity against logarithmic phase of Magnaporthe grisea ATCC 64413 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment	Magnaporthe grisea	20.6 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment	Botryotinia fuckeliana	27.5 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment	Botryotinia fuckeliana	22.6 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 10 ug/ml measured at 5 days post-drug treatment	Botryotinia fuckeliana	17.3 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment	Pythium ultimum	54.7 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment	Pythium ultimum	37.9 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 10 ug/ml measured at 5 days post-drug treatment	Pythium ultimum	1.9 %
Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay	Spinacia oleracea	1040000.0 nM	Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay	Spinacia oleracea	1039920.17 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2252285

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).

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).