2,5-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]THIOPHENE


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	CWUFWAMBOVQRTB-HCTXVGCHSA-N
Smiles	[O-][N+](=O)\N=C\1/N(Cc2ccc(Cl)nc2)CCN1Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\[N+](=O)[O-])s3
InChI	InChI=1S/C24H24Cl2N10O4S/c25-21-5-1-17(11-27-21)13-31-7-9-33(23(31)29-35(37)38)15-19-3-4-20(41-19)16-34-10-8-32(24(34)30-36(39)40)14-18-2-6-22(26)28-12-18/h1-6,11-12H,7-10,13-16H2/b29-23+,30-24+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H24Cl2N10O4S
Molecular Weight	619.48
AlogP	7.49
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	183.33
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	41.0

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor	Musca domestica	150.0 nM
Insecticidal activity against Musca domestica (house fly) measured after intrathoracic compound injection in presence of cytochrome P450 inhibitor O-propyl O-(2-propynyl) phenylphosphonate	Musca domestica	1.0 mg.kg-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2252497
PubChem	49844776

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).