[2-(2,6-DIMETHOXYPHENOXY)ETHYL]-{2-[2-(3-METHOXY-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 UKNCZUARTFPATM-UHFFFAOYSA-N
Smiles COc1cccc(COc2ccccc2OCCNCCOc3c(OC)cccc3OC)c1
InChI
InChI=1S/C26H31NO6/c1-28-21-9-6-8-20(18-21)19-33-23-11-5-4-10-22(23)31-16-14-27-15-17-32-26-24(29-2)12-7-13-25(26)30-3/h4-13,18,27H,14-17,19H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31NO6
Molecular Weight 453.53
AlogP 4.57
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 67.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- - - 1.99-2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.99-2 -

Cross References

Resources Reference
ChEMBL CHEMBL427552
PubChem 11532563
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