N-METHOXYSUFENYL-N'-TERT-BUTYL-N-4-ETHYLBENZOYL-N'-3,5-DIMETHYLBENZOYLHYDRAZIDE

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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	WFAFQUCFWBTTBK-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1)C(=O)N(SOC)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
InChI	InChI=1S/C23H30N2O3S/c1-8-18-9-11-19(12-10-18)22(27)25(29-28-7)24(23(4,5)6)21(26)20-14-16(2)13-17(3)15-20/h9-15H,8H2,1-7H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H30N2O3S
Molecular Weight	414.56
AlogP	5.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	75.15
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Contact toxicity against fourth-instar larval stage of Helicoverpa armigeraassessed as mortality at 25 +/-1 degC applied topically on the thoracic tergite measured per gm of larva after 48 hr	Helicoverpa armigera	73.91 ug
Contact toxicity against fourth-instar larval stage of Ostrinia furnacalis (Asian corn borer) assessed as mortality at 25 +/-1 degC applied topically on the thoracic tergite measured per gm of larva after 48 hr	Ostrinia furnacalis	44.96 ug
Toxic ratio of RH-5992 LD90 to compound LD90 for fourth-instar larval stage of Mythimna separata (Oriental armyworm) measured after 96 hr	Mythimna separata	154.0
Contact toxicity against fourth-instar larval stage of Spodoptera litura assessed as mortality at 25 +/-1 degC applied topically on the thoracic tergite measured per gm of larva after 48 hr	Spodoptera litura	16.06 ug
Toxic ratio of RH-5992 LD50 to compound LD50 for fourth-instar larval stage of Mythimna separata (Oriental armyworm) measured after 96 hr	Mythimna separata	141.0
Contact toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) assessed as mortality at 25 +/-1 degC applied topically on the thoracic tergite measured per larva after 96 hr	Mythimna separata	0.0479 ug		Contact toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) assessed as mortality at 25 +/-1 degC applied topically on the thoracic tergite measured per larva after 96 hr	Mythimna separata	0.0195 ug
Toxic ratio of RH-5992 LC50 to compound LC50 for third-instar larval stage of Spodoptera exigua measured after 3 days by leaf-dip method	Spodoptera exigua	3.4
Toxic ratio of RH-5992 LC90 to compound LC90 for third-instar larval stage of Spodoptera exigua measured after 3 days by leaf-dip method	Spodoptera exigua	5.1
Stomach toxicity against third-instar larval stage of Spodoptera exigua in cabbage leaves assessed as mortality at 25 +/-1 degC treated for 3 secs before larval infestation measured after 3 days by leaf-dip method	Spodoptera exigua	524.29 mg/L		Stomach toxicity against third-instar larval stage of Spodoptera exigua in cabbage leaves assessed as mortality at 25 +/-1 degC treated for 3 secs before larval infestation measured after 3 days by leaf-dip method	Spodoptera exigua	24.35 ug.mL-1
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 2.5 mg/kg at 25+/-1 degC measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 5 mg/kg at 25+/-1 degC measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 10 mg/kg at 25+/-1 degC measured after 4 days	Mythimna separata	100.0 %
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 25 mg/kg at 25+/-1 degC measured after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252256
PubChem	24741406

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).