N'-BENZOYL-N-TERT-BUTYL-2-METHOXYBENZOHYDRAZIDE


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	PUKQUTSJNLMGLT-UHFFFAOYSA-N
Smiles	COc1ccccc1C(=O)N(NC(=O)c2ccccc2)C(C)(C)C
InChI	InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-10-6-5-7-11-14)18(23)15-12-8-9-13-16(15)24-4/h5-13H,1-4H3,(H,20,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H22N2O3
Molecular Weight	326.39
AlogP	2.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	58.64
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Insecticidal activity against apterous adult stage of Aphis fabae (black bean aphids) in soybean tender shoots assessed as induction of premature, abnormal and lethal larva moult at 10 mg/l treated for 5 secs measured after 3 days by modified FAO dip test	Aphis fabae	None
Insecticidal activity against apterous adult stage of Aphis fabae ( black bean aphids) in soybean tender shoots assessed as death rate at 200 mg/l treated for 5 secs measured after 48 hr by modified FAO dip test	Aphis fabae	32.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 5 mg/l after 4 days	Mythimna separata	0.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 10 mg/l after 4 days	Mythimna separata	10.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 25 mg/l after 4 days	Mythimna separata	90.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 50 mg/l after 4 days	Mythimna separata	100.0 %
Ratio of EC50 for EcR in Drosophila melanogaster S2 cells to EC50 for EcR in Bombyx mori Bm5 cells	None	100.0
Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density	Drosophila melanogaster	3801.89 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	524.81 nM
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone	Drosophila melanogaster	44.0 %
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay	Drosophila melanogaster	120226.44 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2228437
PubChem	14626558
SureChEMBL	SCHEMBL9714387

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).