3-BENZYL-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-1-METHYLGUANIDINE


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	NEJKAYJRIOVDDW-UHFFFAOYSA-N
Smiles	CN(Cc1ccc(Cl)nc1)\C(=N\C#N)\NCc2ccccc2
InChI	InChI=1S/C16H16ClN5/c1-22(11-14-7-8-15(17)19-10-14)16(21-12-18)20-9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H16ClN5
Molecular Weight	313.78
AlogP	2.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	64.31
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Octanol-water partition coefficient, log P of the compound at 23 degC by shake flask method	None	1.32
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor and 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic	Periplaneta americana	6.3 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as neuroblocking concentration	Periplaneta americana	150.0 uM
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic metabolism of tetramethrin pyrethroid	Periplaneta americana	8.1 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor	Periplaneta americana	25.0 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr	Periplaneta americana	81.0 nmol

Cross References

Resources	Reference
ChEMBL	CHEMBL2287185
PubChem	76323798

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).