This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- 5-(hydroxymethyl)-2-furaldehyde
- DrugBank Accession Number
- DB12298
- Background
Aes-103 has been used in trials studying the treatment and prevention of Hypoxia, Anemia, Sickle Cell, and Sickle Cell Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for 5-(hydroxymethyl)-2-furaldehyde (DB12298)
- Weight
- Average: 126.11
Monoisotopic: 126.031694058 - Chemical Formula
- C6H6O3
- Synonyms
- Not Available
- External IDs
- NSC-40738
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-aldehydes
- Alternative Parents
- Heteroaromatic compounds / Furans / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Alcohol / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl-aldehyde / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic oxide / Organoheterocyclic compound / Oxacycle
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- primary alcohol, furans, arenecarbaldehyde (CHEBI:412516) / a small molecule (CPD-11572)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 70ETD81LF0
- CAS number
- 67-47-0
- InChI Key
- NOEGNKMFWQHSLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
- IUPAC Name
- 5-(hydroxymethyl)furan-2-carbaldehyde
- SMILES
- OCC1=CC=C(O1)C=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0034355
- KEGG Compound
- C11101
- PubChem Compound
- 237332
- PubChem Substance
- 347828564
- ChemSpider
- 207215
- ChEBI
- 412516
- ChEMBL
- CHEMBL185885
- ZINC
- ZINC000000900788
- PDBe Ligand
- FUX
- PDB Entries
- 1qxe / 5urc
Clinical Trials
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 31.1 mg/mL ALOGPS logP -0.17 ALOGPS logP -0.1 ChemAxon logS -0.61 ALOGPS pKa (Strongest Acidic) 13.65 ChemAxon pKa (Strongest Basic) -3.1 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 50.44 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 31.73 m3·mol-1 ChemAxon Polarizability 12.03 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No 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 GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS) GC-MS splash10-000i-3900000000-55ebf60a0b891ce8f161 Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-004m-9200000000-eda1f2db983cad69f22f GC-MS Spectrum - GC-MS GC-MS splash10-000i-3900000000-55ebf60a0b891ce8f161 Mass Spectrum (Electron Ionization) MS splash10-004m-9200000000-81a66ec57fd350962398 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 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Drug created at October 20, 2016 21:51 / Updated at June 12, 2020 16:53