(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-5-CHLORO-N'-((3-METHYLTHIOPHEN-2-YL)METHYLENE)BENZOHYDRAZIDE


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	NBRCKRQTRLONFI-UHFFFAOYSA-N
Smiles	Cc1ccsc1\C=N\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3
InChI	InChI=1S/C20H22ClN3O2S/c1-13-9-10-27-18(13)12-22-24-20(26)17-11-14(21)7-8-16(17)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H22ClN3O2S
Molecular Weight	403.93
AlogP	4.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	98.8
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Stomach toxicity in adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 600 mg/L at 25 degC and 85% RH for 24 hr	Myzus persicae	None
Larvicidal activity against second instar Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 600 mg/L measured after 3 days	Plutella xylostella	11.1 %
Insecticidal activity against adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 25 degC and 85% RH for 24 hr	Myzus persicae	58.9 ug.mL-1
Insecticidal activity against adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 12.5 mg/L at 25 degC and 85% RH for 24 hr	Myzus persicae	22.4 %
Insecticidal activity against adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 200 mg/L at 25 degC and 85% RH for 24 hr	Myzus persicae	45.2 %
Insecticidal activity against adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 50 mg/L at 25 degC and 85% RH for 24 hr	Myzus persicae	41.7 %
Insecticidal activity against adult Myzus persicae (green peach aphid) in compound treated cabbage leaves assessed as mortality at 600 mg/L at 25 degC and 85% RH for 24 hr	Myzus persicae	90.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229249
PubChem	75212301

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).