1-METHYLTHIOETHYL-2-NITROMETHYLENE-IMIDAZOLIDINE

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Molecule Category Free-form
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 ...

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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- 973000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Torpedo nobiliana
- 973000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2288517
PubChem 10198138
SureChEMBL SCHEMBL9239091
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