Esreboxetine
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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
- Weight
- Average: 313.3908
Monoisotopic: 313.167793607 - Chemical Formula
- C19H23NO3
- Synonyms
- Esreboxetine
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when Esreboxetine is combined with 1,2-Benzodiazepine. Acenocoumarol The risk or severity of adverse effects can be increased when Esreboxetine is combined with Acenocoumarol. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Esreboxetine. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with Esreboxetine. Agomelatine The 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
- External Links
- 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
Phase Status Purpose Conditions Count 3 Withdrawn Treatment Fibromyalgia 1 2 Completed Treatment Fibromyalgia 1 1 Completed Basic Science Fibromyalgia 1 1 Completed Basic Science Healthy 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
Property Value Source Water Solubility 0.0223 mg/mL ALOGPS logP 3.06 ALOGPS logP 3.28 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 7.91 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 39.72 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 89.48 m3·mol-1 Chemaxon Polarizability 34.17 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9510000000-c419747ac13882d22181 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-1903000000-bee101e307c5df5aa77f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dr-1906000000-92cdfacbebcf05610bf3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-2901000000-3b69dd01a63f288eb241 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-2931000000-b1615bd31e85d9514100 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9510000000-23c3924983ad43b77439 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-8900000000-c8cba8107b962d61d297 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.6868501 predictedDarkChem Lite v0.1.0 [M-H]- 169.99245 predictedDeepCCS 1.0 (2019) [M+H]+ 189.1141501 predictedDarkChem Lite v0.1.0 [M+H]+ 172.35045 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.6718501 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.80954 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:12 / Updated at February 21, 2021 18:53