1-METHYLTHIOETHYL-2-NITROMETHYLENE-IMIDAZOLIDINE


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	MDEZYMCFWAWAPT-VOTSOKGWSA-N
Smiles	CSCCN1CCN/C/1=C\[N+](=O)[O-]
InChI	InChI=1S/C7H13N3O2S/c1-13-5-4-9-3-2-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3/b7-6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H13N3O2S
Molecular Weight	203.26
AlogP	0.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	86.39
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes assessed as [3H]PCP binding level at 300 uM in presence of 100 uM carbachol by scintillation counting method relative to untreated control	Torpedo nobiliana	830.0 %
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes assessed as [3H]PCP binding level at 300 uM by scintillation counting method relative to untreated control	Torpedo nobiliana	181.0 %
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	973000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2288517
PubChem	10198138
SureChEMBL	SCHEMBL9239091

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).