N-(4-BROMO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)-3,3-DIMETHYLBUTANAMIDE


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	KFOBNPYHZBPBFS-UHFFFAOYSA-N
Smiles	Cc1cc(Br)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)CC(C)(C)C
InChI	InChI=1S/C22H25BrF3N3O2/c1-13-8-16(23)10-17(19(13)28-18(30)11-21(2,3)4)20(31)29-27-12-14-6-5-7-15(9-14)22(24,25)26/h5-10,27H,11-12H2,1-4H3,(H,28,30)(H,29,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H25BrF3N3O2
Molecular Weight	500.35
AlogP	5.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	70.23
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as conversion of corpus colour to black at 25 to 400 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	None
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as reduction in larval movement at 25 to 400 mg/L measured 1 hr post compound exposure	Tetranychus cinnabarinus	None
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality measured 48 hr post compound exposure	Tetranychus cinnabarinus	89.8 ug.mL-1
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 25 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	26.0 %
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 100 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	43.3 %
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 400 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	93.3 %
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 50 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	38.4 %
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 200 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	64.4 %
Pesticidal activity against Plutella xylostella (diamondback moth) second-instar larvae grown on cruciferous vegetables leaves leaves as pest mortality at 600 mg/L measured 48 hr post compound exposure	Plutella xylostella	40.0 %
Pesticidal activity against Tetranychus cinnabarinus (carmine spider mite) third- instar larvae grown on Phaseolus vulgaris leaves assessed as pest mortality at 600 mg/L measured 48 hr post compound exposure	Tetranychus cinnabarinus	100.0 %
Pesticidal activity against Aphis gossypii (cotton aphid) third-instar nymphae grown on tender Hibiscus syriacus leaves assessed as pest mortality at 600 mg/L measured 24 hr post compound exposure	Aphis gossypii	18.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230167
PubChem	71513514

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).