1-[(6-CHLOROPYRIDIN-3-YL)METHYL]PIPERAZINE-2,3-DIONE 3-THIOSEMICARBAZONE


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	OASMCRWETNVZGJ-UHFFFAOYSA-N
Smiles	NC(=S)N\N=C/1\NCCN(Cc2ccc(Cl)nc2)C1=O
InChI	InChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H13ClN6OS
Molecular Weight	312.78
AlogP	0.27
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	127.73
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Aphis gossypii (cotton aphid) infested expanded cotyledon stage of summer crookneck squash seedlings assessed as mortality at 50 ppm applied as spray after 72 hr by dissecting binocular microscopic analysis relative to control	Aphis gossypii	50.0 %
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillation counting analysis	Musca domestica	3919.0 nM
Insecticidal activity against Aphis gossypii (cotton aphid) infested expanded cotyledon stage of summer crookneck squash seedlings assessed as mortality at 0.5 ppm applied as spray after 72 hr by dissecting binocular microscopic analysis relative to control	Aphis gossypii	None
Insecticidal activity against Aphis gossypii (cotton aphid) infested expanded cotyledon stage of summer crookneck squash seedlings assessed as mortality at 5 ppm applied as spray after 72 hr by dissecting binocular microscopic analysis relative to control	Aphis gossypii	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272692
PubChem	11130785

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).