NAV

Alagebrium

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
3D
Similar Structures
Weight
Average: 232.32
Monoisotopic: 232.079061669
Chemical Formula
C13H14NOS
Synonyms
Not Available
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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.
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
PubChem Compound
216305
PubChem Substance
347828731
ChemSpider
187494
ChEMBL
CHEMBL2111081
ZINC
ZINC000003916477
Wikipedia
Alagebrium

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHeart Failure1
2CompletedTreatmentVentricular Function1
2TerminatedTreatmentChronic Heart Failure (CHF)1
2TerminatedTreatmentDiabetic Nephropathy / Type 1 Diabetes Mellitus1
2TerminatedTreatmentHeart Failure, Diastolic2

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 Solubility0.00424 mg/mLALOGPS
logP-0.77ALOGPS
logP-0.86Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.69Chemaxon
pKa (Strongest Basic)-8.5Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.95 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.98 m3·mol-1Chemaxon
Polarizability24.97 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0udi-6910000000-75973f0a5bc1ecb3cf8d
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]-162.1084964
predicted
DarkChem Lite v0.1.0
[M-H]-142.74532
predicted
DeepCCS 1.0 (2019)
[M+H]+162.4817964
predicted
DarkChem Lite v0.1.0
[M+H]+145.14088
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.3005964
predicted
DarkChem Lite v0.1.0
[M+Na]+151.1429
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:37 / Updated at June 12, 2020 16:53