N-(2-ISOPROPYLTHIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE


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	BLVAZCXATBGKAI-UHFFFAOYSA-N
Smiles	CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F
InChI	InChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H14F3N3OS
Molecular Weight	317.33
AlogP	3.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	75.16
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Magnaporthe grisea spores inoculated on leaves of compound pre-treated 2 or 3 leaf-stage rice plants assessed as rice blast disease control level at 250 ppm measured after 7 days post fungal inoculation	Magnaporthe grisea	95.0 %
Fungicidal activity against Puccinia recondita spores inoculated on leaves of compound pre-treated 1.5 leaf-stage wheat plants assessed as wheat brown rust disease control level at 25 ppm measured after 8 days post fungal inoculation	Puccinia recondita	95.0 %
Fungicidal activity against Podosphaera xanthii (powdery mildew) spores inoculated on leaves of compound pre-treated 1.5 leaf-stage cucumber plants assessed as powdery mildew disease control level at 250 ppm measured after 7 days post fungal inoculation	Podosphaera xanthii	95.0 %
Fungicidal activity against Botryotinia fuckeliana spores inoculated on leaves of compound pre-treated seed-leaf stage kidney beans assessed as gray mold disease control level at 62.5 ppm measured after 4 days post fungal inoculation	Botryotinia fuckeliana	95.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272351
PubChem	18925421
SureChEMBL	SCHEMBL7457962

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).