Radafaxine

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

Identification

Generic Name
Radafaxine
DrugBank Accession Number
DB11790
Background

Radafaxine has been used in trials studying the treatment of Depressive Disorder, Major.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 255.74
Monoisotopic: 255.1026065
Chemical Formula
C13H18ClNO2
Synonyms
  • Radafaxine

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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Radafaxine HydrochlorideSYD411HZ3S106083-71-0ORXTVTDGPVINDN-BTJVGWIPSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxazinanes
Sub Class
Morpholines
Direct Parent
Phenylmorpholines
Alternative Parents
Chlorobenzenes / Aralkylamines / Aryl chlorides / Hemiacetals / Oxacyclic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Hemiacetal
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q47741214K
CAS number
192374-14-4
InChI Key
RCOBKSKAZMVBHT-TVQRCGJNSA-N
InChI
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
IUPAC Name
(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
SMILES
C[C@@H]1NC(C)(C)CO[C@@]1(O)C1=CC=CC(Cl)=C1

References

General References
Not Available
PubChem Compound
9795056
PubChem Substance
347828139
ChemSpider
7970823
BindingDB
50322532
ChEMBL
CHEMBL1172928
ZINC
ZINC000005377133
Wikipedia
Radafaxine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMajor Depressive Disorder (MDD)3

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 Solubility1.54 mg/mLALOGPS
logP2.23ALOGPS
logP2.9Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.75Chemaxon
pKa (Strongest Basic)7.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity67.8 m3·mol-1Chemaxon
Polarizability26.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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-MSsplash10-001l-9230000000-6a582f4311703fa9a145
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-56c196bcf50e57eccf1b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-d0d25741977329bf5bbe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0390000000-779bd8cf0bce773fbd64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9820000000-78aec48500c203972bd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ca-9620000000-bf99ef936348718f5929
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9410000000-487028f856cb6ce2c74a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-56c196bcf50e57eccf1b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-d0d25741977329bf5bbe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0390000000-779bd8cf0bce773fbd64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9820000000-78aec48500c203972bd0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9410000000-487028f856cb6ce2c74a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ca-9620000000-bf99ef936348718f5929
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]-161.3066
predicted
DeepCCS 1.0 (2019)
[M-H]-161.3066
predicted
DeepCCS 1.0 (2019)
[M+H]+163.70216
predicted
DeepCCS 1.0 (2019)
[M+H]+163.70216
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.65721
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.65721
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:48 / Updated at February 21, 2021 18:53