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Demexiptiline

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Overview

Structure
DrugBank ID
DB08998
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Demexiptiline
DrugBank Accession Number
DB08998
Background

Demexiptiline is marketed under the names Deparon or Tinoran. It is a tricyclic antidepressant which acts primarily as a norepinephrine reuptake inhibitor.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 278.3483
Monoisotopic: 278.141913208
Chemical Formula
C18H18N2O
Synonyms
  • Demexiptiline
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Demexiptiline hydrochlorideULT22161QA18059-99-9MZTHMUGFMPRTIK-UHFFFAOYSA-N
International/Other Brands
Deparon / Tinoran

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Not Available
Sub Class
Not Available
Direct Parent
Benzenoids
Alternative Parents
Dialkylamines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Amine / Aromatic homopolycyclic compound / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Secondary aliphatic amine
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EYX738UZ5P
CAS number
24701-51-7
InChI Key
SEDQWOMFMIJKCU-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
IUPAC Name
methyl({2-[({tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}amino)oxy]ethyl})amine
SMILES
CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12

References

Synthesis Reference

U.S. Patent 3,963,778.

General References
  1. Link [Link]
PubChem Compound
28876
PubChem Substance
310264959
ChemSpider
26858
ChEBI
135152
ChEMBL
CHEMBL2107576
ZINC
ZINC000001542913
Wikipedia
Demexiptiline

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)232-233U.S. Patent 3,963,778.
Predicted Properties
PropertyValueSource
Water Solubility0.00281 mg/mLALOGPS
logP3.21ALOGPS
logP3.82Chemaxon
logS-5ALOGPS
pKa (Strongest Basic)8.79Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area33.62 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity87.06 m3·mol-1Chemaxon
Polarizability32.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9040000000-3209522303285f8b0239
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-2d99f1c38c22ce1acc2f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-15477ef6cd2f2cd92168
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-1090000000-72dd7d30d7781ea54000
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-6e801405ec98e8891e7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0090000000-6c809fdd7a94679b459e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c03-0290000000-f5c2b5fe1d7ab57d9e69
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.7042548
predicted
DarkChem Lite v0.1.0
[M-H]-159.49754
predicted
DeepCCS 1.0 (2019)
[M+H]+176.3570548
predicted
DarkChem Lite v0.1.0
[M+H]+161.85555
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.4895548
predicted
DarkChem Lite v0.1.0
[M+Na]+167.94868
predicted
DeepCCS 1.0 (2019)

Drug created at June 16, 2014 20:10 / Updated at February 21, 2021 18:52