N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-N-5-CHLORO-6-CHROMANECARBOHYDRAZIDE


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	CQEFYAPZQMOYFR-UHFFFAOYSA-N
Smiles	Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2Cl)C(C)(C)C
InChI	InChI=1S/C23H27ClN2O3/c1-14-11-15(2)13-16(12-14)22(28)26(23(3,4)5)25-21(27)18-8-9-19-17(20(18)24)7-6-10-29-19/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H27ClN2O3
Molecular Weight	414.93
AlogP	5.16
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
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	405.65 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	55.57 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	40.0 %
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	80.0 %
Contact toxicity in fourth-instar Plutella xylostella (diamondback moth) larva assessed as mortality measured after 72 hr by insect-dip method	Plutella xylostella	70.8 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	113.4 ug.mL-1
Contact toxicity in fourth-instar Spodoptera exigua assessed as mortality by topical application measured after 48 hr	Spodoptera exigua	17.3 mg/L
Contact toxicity in fourth-instar Spodoptera exigua assessed as mortality by topical application measured after 72 hr	Spodoptera exigua	11.7 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	5.5 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL254933
PubChem	44446471

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).