2-(2,6-DIMETHOXYPHENOXY)-N-(((2R,3R)-1-OXO-3-PHENYL-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)ETHANAMINIUM

/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 PDAVXRWJDNCAQA-GOTSBHOMSA-N
Smiles COc1cccc(OC)c1OCCNC[C@H]2[C@@H](Cc3ccccc3C2=O)c4ccccc4
InChI
InChI=1S/C27H29NO4/c1-30-24-13-8-14-25(31-2)27(24)32-16-15-28-18-23-22(19-9-4-3-5-10-19)17-20-11-6-7-12-21(20)26(23)29/h3-14,22-23,28H,15-18H2,1-2H3/t22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29NO4
Molecular Weight 431.52
AlogP 4.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 56.79
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

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
- - - 8.7-8.71 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8.7-8.71 -

Cross References

Resources Reference
ChEMBL CHEMBL2234444
PubChem 10790430
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