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
Weight
Average: 126.11
Monoisotopic: 126.031694058
Chemical Formula
C6H6O3
Synonyms
Not Available
External IDs
  • NSC-40738

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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With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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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
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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility31.1 mg/mLALOGPS
logP-0.17ALOGPS
logP-0.1ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.73 m3·mol-1ChemAxon
Polarizability12.03 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)GC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-004m-9200000000-eda1f2db983cad69f22f
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Mass Spectrum (Electron Ionization)MSsplash10-004m-9200000000-81a66ec57fd350962398
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Drug created at October 20, 2016 21:51 / Updated at June 12, 2020 16:53