DIMETHYLPHENYLPIPERAZINIUM

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Molecule Category Free-form
UNII 2FLS86GK2A
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 MKGIQRNAGSSHRV-UHFFFAOYSA-N
Smiles C[N+]1(C)CCN(CC1)c2ccccc2
InChI
InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N2
Molecular Weight 191.29
AlogP 0.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 3.24
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

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
- 11900-296000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- - - 49500 -
Musca domestica
- - - 86300 -
Torpedo nobiliana
- 11900-296000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL134752
FDA SRS 2FLS86GK2A
PubChem 1316
SureChEMBL SCHEMBL3453554
ZINC ZINC00155006
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