1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-3-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	XYQYUFGOEDNZIY-UHFFFAOYSA-N
Smiles	CN\C(=N/C#N)\NCc1ccc(Cl)nc1
InChI	InChI=1S/C9H10ClN5/c1-12-9(15-6-11)14-5-7-2-3-8(10)13-4-7/h2-4H,5H2,1H3,(H2,12,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10ClN5
Molecular Weight	223.66
AlogP	0.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	73.09
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Periplaneta americana (American cockroach) assessed as increase in frequency of impulses in nerve preparation measured immediately after treatment at 10'-5 M by electrophysiological method	Periplaneta americana	None
Octanol-water partition coefficient, log P of the compound at 23 degC by shake flask method	None	0.84
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	8.9 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as neuroblocking concentration	Periplaneta americana	110.0 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	18.0 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	180.0 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr	Periplaneta americana	180.0 nmol

Cross References

Resources	Reference
ChEMBL	CHEMBL2287178
PubChem	9815931
SureChEMBL	SCHEMBL7636310
ZINC	ZINC48523254

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).