(5S,6S,7S)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-DI(FURAN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE


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	AUFKHTXWCJYMTH-NSROOHRNSA-N
Smiles	[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4occc4)[C@@]([C@H]1c5occc5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]
InChI	InChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27+,30-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H26Cl2N8O6
Molecular Weight	665.48
AlogP	4.37
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	165.77
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	46.0

Assay Description	Organism	Bioactivity
Insecticidal activity against second-instar larvae Mythimna separata (Oriental armyworm) in compound treated corn leaves assessed as mortality measured after 48 hr	Mythimna separata	None
Insecticidal activity against second-instar larvae Mythimna separata (Oriental armyworm) in compound treated corn leaves assessed as mortality at 500 mg/L measured after 48 hr	Mythimna separata	0.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) in compound treated horsebean plant leaves assessed as mortality measured after 24 hr by leaf-dip method	Aphis craccivora	None
Insecticidal activity against Aphis craccivora (cowpea aphid) in compound treated horsebean plant leaves assessed as mortality at 500 mg/L measured after 24 hr by leaf-dip method	Aphis craccivora	87.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) assessed as mortality at 500 mg/L	Aphis craccivora	87.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2227740
PubChem	45278114

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).