N-((2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)METHYL)-N,N-DIMETHYL-2-PHENOXYETHANAMINIUM

/static/temp/default.svg Search structure
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 GTHCXFVEFGHMCA-UHFFFAOYSA-N
Smiles C[N+](C)(CCOc1ccccc1)CC2COC(O2)(c3ccccc3)c4ccccc4
InChI
InChI=1S/C26H30NO3/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30NO3
Molecular Weight 404.52
AlogP 3.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 27.69
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 24.54-33.88 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 24.54-33.88 -

Cross References

Resources Reference
ChEMBL CHEMBL1178679
PubChem 10962489
CONTENTS