NAV

Esreboxetine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Esreboxetine
DrugBank Accession Number
DB12395
Background

Esreboxetine has been used in trials studying the treatment and basic science of Fibromyalgia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 313.3908
Monoisotopic: 313.167793607
Chemical Formula
C19H23NO3
Synonyms
  • Esreboxetine
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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

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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when Esreboxetine is combined with 1,2-Benzodiazepine.
AcenocoumarolThe risk or severity of adverse effects can be increased when Esreboxetine is combined with Acenocoumarol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Esreboxetine.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Esreboxetine.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Esreboxetine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Aralkylamines / Alkyl aryl ethers / Morpholines / Oxacyclic compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Dialkyl ether / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Morpholine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
L8S50ZY490
CAS number
98819-76-2
InChI Key
CBQGYUDMJHNJBX-OALUTQOASA-N
InChI
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
IUPAC Name
(2S)-2-[(S)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
SMILES
[H][C@]1(CNCCO1)[C@@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0014379
PubChem Compound
65856
PubChem Substance
347828642
ChemSpider
59268
BindingDB
35226
ChEBI
125535
ChEMBL
CHEMBL180101
ZINC
ZINC000000006923
PharmGKB
PA144614921
Wikipedia
Esreboxetine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3WithdrawnTreatmentFibromyalgia1
2CompletedTreatmentFibromyalgia1
1CompletedBasic ScienceFibromyalgia1
1CompletedBasic ScienceHealthy Volunteers (HV)1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0223 mg/mLALOGPS
logP3.06ALOGPS
logP3.28Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)7.91Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area39.72 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity89.48 m3·mol-1Chemaxon
Polarizability34.17 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-9510000000-c419747ac13882d22181
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-1903000000-bee101e307c5df5aa77f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-1906000000-92cdfacbebcf05610bf3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2901000000-3b69dd01a63f288eb241
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-2931000000-b1615bd31e85d9514100
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9510000000-23c3924983ad43b77439
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-8900000000-c8cba8107b962d61d297
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]-188.6868501
predicted
DarkChem Lite v0.1.0
[M-H]-169.99245
predicted
DeepCCS 1.0 (2019)
[M+H]+189.1141501
predicted
DarkChem Lite v0.1.0
[M+H]+172.35045
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.6718501
predicted
DarkChem Lite v0.1.0
[M+Na]+178.80954
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:12 / Updated at February 21, 2021 18:53