(+/-)-N-METHYL-1-(3-PHENOXYPHENOXY)PROPAN-2-AMINE OXALATE

/static/temp/default.svg Search structure
Molecule Category Salt-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 JBVHBSQGJSWQHW-UHFFFAOYSA-N
Smiles CNC(C)COc1cccc(Oc2ccccc2)c1.OC(=O)C(=O)O
InChI
InChI=1S/C16H19NO2.C2H2O4/c1-13(17-2)12-18-15-9-6-10-16(11-15)19-14-7-4-3-5-8-14;3-1(4)2(5)6/h3-11,13,17H,12H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21NO6
Molecular Weight 347.36
AlogP 3.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 30.49
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

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 Serotonin receptor
- - - 393.2-751.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 393.2-751.8 -

Cross References

Resources Reference
ChEMBL CHEMBL2260930
PubChem 76322957
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