This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Alagebrium
- DrugBank Accession Number
- DB12497
- Background
Alagebrium has been investigated for the treatment and prevention of Aging, Heart Failure, Physical Activity, Diabetic Nephropathy, and Cardiovascular Disease, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Alagebrium (DB12497)
- Weight
- Average: 232.32
Monoisotopic: 232.079061669 - Chemical Formula
- C13H14NOS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Benzoyl derivatives / Aryl alkyl ketones / 4,5-disubstituted thiazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Organic cations
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl-phenylketone / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Azacycle / Azole / Benzenoid / Benzoyl / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DGH49JXB1F
- CAS number
- 393121-34-1
- InChI Key
- LYLFQLCLUXOFOL-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
- IUPAC Name
- 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium
- SMILES
- CC1=C(C)[N+](CC(=O)C2=CC=CC=C2)=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 216305
- PubChem Substance
- 347828731
- ChemSpider
- 187494
- ChEMBL
- CHEMBL2111081
- ZINC
- ZINC000003916477
- Wikipedia
- Alagebrium
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Heart Failure 1 2 Completed Treatment Ventricular Function 1 2 Terminated Treatment Chronic Heart Failure (CHF) 1 2 Terminated Treatment Diabetic Nephropathy / Type 1 Diabetes Mellitus 1 2 Terminated Treatment Heart Failure, Diastolic 2 2, 3 Completed Prevention Aging / Cardiovascular Disease (CVD) / Endothelial Dysfunction / Physical Activities 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 0.00424 mg/mL ALOGPS logP -0.77 ALOGPS logP -0.86 ChemAxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.69 ChemAxon pKa (Strongest Basic) -8.5 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 20.95 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 65.98 m3·mol-1 ChemAxon Polarizability 24.97 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No 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 Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 22:37 / Updated at June 12, 2020 16:53