N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE

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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	KXTYESJGIYSHKI-UHFFFAOYSA-N
Smiles	CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C
InChI	InChI=1S/C24H30N2O3/c1-14-10-15(2)12-18(11-14)23(28)26(24(5,6)7)25-22(27)19-8-9-21-20(17(19)4)13-16(3)29-21/h8-12,16H,13H2,1-7H3,(H,25,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H30N2O3
Molecular Weight	394.51
AlogP	4.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	58.64
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Toxicity against fourth-instar larvae of Culex pipiens pallens assessed as mortality at 0.5 mg/kg measured after 7 to 10 days	Culex pipiens pallens	10.0 %
Toxicity against fourth-instar larvae of Culex pipiens pallens assessed as mortality at 1 mg/kg measured after 7 to 10 days	Culex pipiens pallens	10.0 %
Stomach toxicity in Ostrinia nubilalis (European corn borer) in compound treated corn leaves assessed as mortality measured after 4 days by leaf-dip method	Ostrinia nubilalis	271.89 mg/L		Stomach toxicity in Ostrinia nubilalis (European corn borer) in compound treated corn leaves assessed as mortality measured after 4 days by leaf-dip method	Ostrinia nubilalis	40.48 ug.mL-1
Contact toxicity in Helicoverpa armigera assessed as mortality at 1000 mg/L by topical application measured after 4 days by leaf-dip method	Helicoverpa armigera	50.0 %
Stomach toxicity in Helicoverpa armigera in compound treated corn leaves assessed as mortality at 1000 mg/L measured after 4 days by leaf-dip method	Helicoverpa armigera	70.0 %
Contact toxicity in fourth-instar Plutella xylostella (diamondback moth) larva assessed as mortality measured after 72 hr by insect-dip method	Plutella xylostella	81.4 ug.mL-1
Contact toxicity in fourth-instar Plutella xylostella (diamondback moth) larva assessed as mortality measured after 48 hr by insect-dip method	Plutella xylostella	123.9 ug.mL-1
Contact toxicity in fourth-instar Spodoptera exigua assessed as mortality by topical application measured after 48 hr	Spodoptera exigua	190.3 mg/L
Contact toxicity in fourth-instar Spodoptera exigua assessed as mortality by topical application measured after 72 hr	Spodoptera exigua	52.8 mg/L
Stomach toxicity in Spodoptera exigua in compound treated cabbage leaves assessed as mortality measured after 3 days by leaf-dip method	Spodoptera exigua	12.7 ug.mL-1
Toxicity against fourth-instar larvae of Culex pipiens pallens assessed as mortality at 2 mg/kg measured after 7 to 10 days	Culex pipiens pallens	80.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 2.5 mg/kg measured after 4 days	Mythimna separata	20.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 5 mg/kg measured after 4 days	Mythimna separata	80.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 10 mg/kg measured after 4 days	Mythimna separata	95.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 25 mg/kg measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 50 mg/kg measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity in fourth-instar Mythimna separata (Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 100 mg/kg measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity in fourth-instar Mythimna separata(Oriental armyworm) larvae in compound treated corn leaves assessed as mortality at 200 mg/kg measured after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229243

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).