N,N'-(3,3'-(PENTANE-1,5-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE


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	NLXIWRGESJTRSU-UFSUQUSASA-N
Smiles	[O-][N+](=O)\N=C\1/N(CCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI	InChI=1S/C23H28Cl2N10O4/c24-20-6-4-18(14-26-20)16-32-12-10-30(22(32)28-34(36)37)8-2-1-3-9-31-11-13-33(23(31)29-35(38)39)17-19-5-7-21(25)27-15-19/h4-7,14-15H,1-3,8-13,16-17H2/b28-22+,29-23+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H28Cl2N10O4
Molecular Weight	579.44
AlogP	7.25
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	155.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	39.0

Assay Description	Organism	Bioactivity
Octanol-water partition coefficient, log P of the compound	None	4.77
Insecticidal activity against Spodoptera litura in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 10 mg/l at 25 degC measured after 120 hr	Spodoptera litura	0.0 %
Insecticidal activity against Spodoptera litura in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 100 mg/l at 25 degC measured after 120 hr	Spodoptera litura	40.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 10 mg/l at 25 degC measured after 120 hr	Myzus persicae	0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 100 mg/l at 25 degC measured after 120 hr	Myzus persicae	13.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271612
PubChem	76312519
SureChEMBL	SCHEMBL5194129

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).