N-((2-CHLOROTHIAZOL-5-YL)METHYL)-N-METHYL-2-NITROETHENE-1,1-DIAMINE


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	DKFULOKWTZHCNC-GQCTYLIASA-N
Smiles	CN\C(=C/[N+](=O)[O-])\NCc1cnc(Cl)s1
InChI	InChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H9ClN4O2S
Molecular Weight	248.69
AlogP	0.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	111.01
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Hydrophobicity, log K of the compound by HPLC	None	0.14
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing measured per insect at 25 to 28 degC for 24 hr in presence of piperonyl butoxide	Periplaneta americana	10.2
Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method relative to 100 uM ACh	Periplaneta americana	0.47
Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method	Periplaneta americana	19.5 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2287969
PubChem	10198828
SureChEMBL	SCHEMBL7665692

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).