1,1'-(HEXANE-1,6-DIYL)BIS(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2'-NITROGUANIDINE)


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	XBDHPOLZQCVTEV-UHFFFAOYSA-N
Smiles	[O-][N+](=O)\N=C(/NCCCCCCN\C(=N\[N+](=O)[O-])\NCc1ccc(Cl)nc1)\NCc2ccc(Cl)nc2
InChI	InChI=1S/C20H26Cl2N10O4/c21-17-7-5-15(11-25-17)13-27-19(29-31(33)34)23-9-3-1-2-4-10-24-20(30-32(35)36)28-14-16-6-8-18(22)26-12-16/h5-8,11-12H,1-4,9-10,13-14H2,(H2,23,27,29)(H2,24,28,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H26Cl2N10O4
Molecular Weight	541.39
AlogP	7.25
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	190.26
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Neuroblocking activity in adult male Periplaneta americana (American cockroach) abdominal central nerve cords containing fifth and sixth ganglia assessed as neuroblocking concentration to supress frequncy below 10 counts/30 sec measured at 22 to 25 degC	Periplaneta americana	26.3 uM
Insecticidal activity against adult male Periplaneta americana (American cockroach) dosed through injection into abdomen assessed as mortality measured 24 hr post dose pre-treated with 50 ug metabolic inhibitor PB and 50 ug NIA 1 hr before compound injection	Periplaneta americana	25.7 nmol
Insecticidal activity against adult male Periplaneta americana (American cockroach) dosed through injection into abdomen assessed as mortality measured 24 hr post dose	Periplaneta americana	129.0 nmol

Cross References

Resources	Reference
ChEMBL	CHEMBL2287964
PubChem	76320191

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).