3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(2-METHYL-1-(S-METHYL-N-NITROSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-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	UNGDYIIVZRMKMA-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C(=O)NC(C)(C)CS(=O)(=N[N+](=O)[O-])C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N
InChI	InChI=1S/C23H22BrClN8O5S/c1-13-8-14(11-26)9-15(21(34)29-23(2,3)12-39(4,38)31-33(36)37)19(13)28-22(35)17-10-18(24)30-32(17)20-16(25)6-5-7-27-20/h5-10H,12H2,1-4H3,(H,28,35)(H,29,34)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H22BrClN8O5S
Molecular Weight	637.89
AlogP	6.47
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	196.33
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	39.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality by greenhouse assay	Myzus persicae	200.0 ppm
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality by greenhouse assay	Plutella xylostella	0.8 ppm
Insecticidal activity against Spodoptera littoralis assessed as mortality by greenhouse assay	Spodoptera littoralis	12.5 ppm
Lipophilicity, log P of the compound	None	1.9
Aqueous solubility of the compound at pH 7	None	29.0 ppm
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Myzus persicae (green peach aphid) ryanodine receptor	Myzus persicae	None
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Spodoptera littoralis ryanodine receptor	Spodoptera littoralis	8.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2288189
PubChem	76316516

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).