(+)-(S)-1-(2-(2,3-DICHLOROPHENOXY)-1-PHENYLETHYL)-4-METHYLPIPERAZINE 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 WLPOPQWAXLIJCV-UNTBIKODSA-N
Smiles CN1CCN(CC1)[C@H](COc2cccc(Cl)c2Cl)c3ccccc3.OC(=O)C(=O)O
InChI
InChI=1S/C19H22Cl2N2O.C2H2O4/c1-22-10-12-23(13-11-22)17(15-6-3-2-4-7-15)14-24-18-9-5-8-16(20)19(18)21;3-1(4)2(5)6/h2-9,17H,10-14H2,1H3;(H,3,4)(H,5,6)/t17-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24Cl2N2O5
Molecular Weight 455.33
AlogP 4.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 15.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

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
- - - 911.6-5463 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 911.6-5463 -

Cross References

Resources Reference
ChEMBL CHEMBL2260934
PubChem 76312089
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