Epalrestat
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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
- Epalrestat
- DrugBank Accession Number
- DB15293
- Background
Epalrestat is under investigation in clinical trial NCT03244358 (Evaluation of Epalrestat in Metastatic Triple-negative Breast Cancer).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 319.39
Monoisotopic: 319.033685631 - Chemical Formula
- C15H13NO3S2
- Synonyms
- Epalrestat
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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 424DV0807X
- CAS number
- 82159-09-9
- InChI Key
- CHNUOJQWGUIOLD-NFZZJPOKSA-N
- InChI
- InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
- IUPAC Name
- 2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
- SMILES
- C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 1266086
- BindingDB
- 50049730
- ChEBI
- 31539
- ChEMBL
- CHEMBL56337
- ZINC
- ZINC000001533688
- Wikipedia
- Epalrestat
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Recruiting Treatment Diabetes 1 3 Active Not Recruiting Treatment Phosphomannomutase 2 Congenital Disorder of Glycosylation 1 2 Not Yet Recruiting Treatment Charcot-Marie-Tooth Disease (CMT) / Hereditary Motor and Sensory Neuropathies 1 2 Terminated Treatment Triple-Negative Breast Cancer 1 2, 3 Not Yet Recruiting Treatment Diabetic Peripheral Neuropathy (DPN) 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 0.00637 mg/mL ALOGPS logP 3.09 ALOGPS logP 3.21 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.7 Chemaxon pKa (Strongest Basic) -6.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.79 m3·mol-1 Chemaxon Polarizability 32.37 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0089000000-d77019adc62c2a7c0047 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0029000000-b04985fb70ee57fd2593 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-5792000000-ccd7acea689d1e65f0a5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0492000000-1eaeec9a03871b788c89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06e9-6960000000-2621566771ce4002aacb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-3910000000-4f45e5da3b4314189608 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 15:09 / Updated at February 21, 2021 18:55