(Z)-2-CHLORO-5-((2-(1-NITRO-2-(5-NITROFURAN-2-YL)VINYL)-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	NEAQJQQNVSCRLK-OZLKFZLXSA-N
Smiles	Cl.[O-][N+](=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\C2=NCCN2Cc3ccc(Cl)nc3
InChI	InChI=1S/C15H12ClN5O5.ClH/c16-13-3-1-10(8-18-13)9-19-6-5-17-15(19)12(20(22)23)7-11-2-4-14(26-11)21(24)25;/h1-4,7-8H,5-6,9H2;1H/b12-7-;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H13Cl2N5O5
Molecular Weight	414.2
AlogP	2.25
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	133.26
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
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	154300.0 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	69540.0 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	11090.0 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	CHEMBL2229183
PubChem	25208376

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).