(+)-(S)-2-(2,3-DICHLOROPHENOXY)-N-METHYL-1-PHENYLETHANAMINE OXALATE

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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 YDHTUUUEZQVHJR-BTQNPOSSSA-N
Smiles CN[C@H](COc1cccc(Cl)c1Cl)c2ccccc2.OC(=O)C(=O)O
InChI
InChI=1S/C15H15Cl2NO.C2H2O4/c1-18-13(11-6-3-2-4-7-11)10-19-14-9-5-8-12(16)15(14)17;3-1(4)2(5)6/h2-9,13,18H,10H2,1H3;(H,3,4)(H,5,6)/t13-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Cl2NO5
Molecular Weight 386.23
AlogP 4.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 21.26
Molecular species NEUTRAL
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
- - - 7788 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 7788 -

Cross References

Resources Reference
ChEMBL CHEMBL2260932
PubChem 76330158
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