2-(NITROMETHYLENE)-1,3-THIAZINANE

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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 LZTIMERBDGGAJD-UHFFFAOYSA-N
Smiles [O-][N+](=O)C=C1NCCCS1
InChI
InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N2O2S
Molecular Weight 160.19
AlogP 0.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 83.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 10.0

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
- 1594000-1594000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- 231000-1364000 - - -
Drosophila melanogaster
- 4700 - - -
Myzus persicae
- 3500 - - -
Rattus norvegicus
- 109000 - - -
Torpedo nobiliana
- 1594000-1594000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3138618
PubChem 42853
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