[2-(2,6-DIMETHOXYPHENOXY)ETHYL]-{2-[2-(3-NITRO-BENZYLOXY)PHENOXY]ETHYL}AMINE

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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 ORFCLRGEMAZVIP-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1OCCNCCOc2ccccc2OCc3cccc(c3)[N+](=O)[O-]
InChI
InChI=1S/C25H28N2O7/c1-30-23-11-6-12-24(31-2)25(23)33-16-14-26-13-15-32-21-9-3-4-10-22(21)34-18-19-7-5-8-20(17-19)27(28)29/h3-12,17,26H,13-16,18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O7
Molecular Weight 468.5
AlogP 4.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 104.0
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- - - 0.316-0.316 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.316-0.316 -

Cross References

Resources Reference
ChEMBL CHEMBL197442
PubChem 11712470
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