DOXEPIN HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 3U9A0FE9N5
Parent Compound: DOXEPIN

Structure

InChI Key MHNSPTUQQIYJOT-UHFFFAOYSA-N
Smiles CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChI
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22ClNO
Molecular Weight 315.84
AlogP 3.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Norepinephrine transporter inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101.82
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 101.82

Target Conservation

Protein: Norepinephrine transporter
Description: Sodium-dependent noradrenaline transporter
Organism : Homo sapiens
P23975 ENSG00000103546

Cross References

Resources Reference
ChEMBL CHEMBL1628234
FDA SRS 3U9A0FE9N5
SureChEMBL SCHEMBL41532
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