(Z)-2-CHLORO-5-((2-(2-(FURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT


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	AGMUKRQTKIYDNF-MGAWDJABSA-N
Smiles	Cl.[O-][N+](=O)\C(=C/c1occc1)\C2=NCCN2Cc3ccc(Cl)nc3
InChI	InChI=1S/C15H13ClN4O3.ClH/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12;/h1-4,7-9H,5-6,10H2;1H/b13-8-;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14Cl2N4O3
Molecular Weight	369.2
AlogP	2.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	87.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Ratio of imidacloprid LC50 to compound LC50 for imidacloprid-resistant Nilaparvata lugens (brown planthopper)	Nilaparvata lugens	30.0
Insecticidal activity against imidacloprid-resistant Nilaparvata lugens (brown planthopper) assessed as drug concentration required to induce mortality per pest	Nilaparvata lugens	0.731 ng
Potency index, ratio of LC50 for imidacloprid to LC50 for test compound against Laodelphax striatella (small brown planthopper) grown on booting stage rice plant stems assessed as insect mortality measured 48 hr post compound treatment by leaf-dip method	Laodelphax striatella	6.9
Potency index, ratio of LC50 for imidacloprid to LC50 for test compound against Nephotettix cincticeps (green rice leafhopper) grown on booting stage rice plant stems assessed as insect mortality measured 48 hr post compound treatment by leaf-dip method	Nephotettix cincticeps	16.0
Insecticidal activity against Laodelphax striatella (small brown planthopper) grown on booting stage rice plant stems assessed as insect mortality measured 48 hr post compound treatment by leaf-dip method	Laodelphax striatella	7230.0 nM
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) grown on booting stage rice plant stems assessed as insect mortality measured 48 hr post compound treatment by leaf-dip method	Nephotettix cincticeps	1300.0 nM
Insecticidal activity against Mythimna separata(Oriental armyworm) second-instar larvae infested on compound pre-treated corn leaves assessed as insect mortality measured 48 hr post compound treatment by leaf-dip method	Mythimna separata	24700.0 nM
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae infested on compound pre-treated corn leaves assessed as insect mortality at 500 mg/L measured 48 hr post compound treatment by leaf-dip method	Mythimna separata	100.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested horsebean plant leaves assessed as insect mortality measured 24 hr post compound treatment by leaf-dip method	Aphis craccivora	3720.0 nM
Insecticidal activity against Aphis craccivora (cowpea aphid) infested horsebean plant leaves assessed as insect mortality at 500 mg/L measured 24 hr post compound treatment by leaf-dip method	Aphis craccivora	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229050
PubChem	25208224

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).