5-Hydroxymethylfurfural
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
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Identification
- Generic Name
- 5-Hydroxymethylfurfural
- 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
- 5-(hydroxymethyl)-2-furaldehyde
- 5-(Hydroxymethyl)-2-furfural
- 5-(Hydroxymethyl)furfural
- 5-Hydroxymethyl-2-furaldehyde
- Hydroxymethylfurfural
- External IDs
- AES-103
- NSC-40738
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AHemoglobin subunit alpha modulatorHumans - 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
- 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
- BindingDB
- 50487911
- ChEBI
- 412516
- ChEMBL
- CHEMBL185885
- ZINC
- ZINC000000900788
- PDBe Ligand
- FUX
- Wikipedia
- Hydroxymethylfurfural
- PDB Entries
- 1qxe / 5urc
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Terminated Treatment Sickle Cell Disease (SCD) 1 somestatus stop reason just information to hide 1 Completed Treatment Sickle Cell Disease (SCD) 1 somestatus stop reason just information to hide 1, 2 Completed Prevention Hypoxia 1 somestatus stop reason just information to hide
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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.7162196 predictedDarkChem Lite v0.1.0 [M-H]- 124.8168196 predictedDarkChem Lite v0.1.0 [M-H]- 124.6265196 predictedDarkChem Lite v0.1.0 [M-H]- 124.7395196 predictedDarkChem Lite v0.1.0 [M-H]- 135.58495 predictedDeepCCS 1.0 (2019) [M+H]+ 124.9578196 predictedDarkChem Lite v0.1.0 [M+H]+ 124.9024196 predictedDarkChem Lite v0.1.0 [M+H]+ 124.9233196 predictedDarkChem Lite v0.1.0 [M+H]+ 125.1077196 predictedDarkChem Lite v0.1.0 [M+H]+ 138.03355 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.0162196 predictedDarkChem Lite v0.1.0 [M+Na]+ 124.8615196 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.0211196 predictedDarkChem Lite v0.1.0 [M+Na]+ 124.9118196 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.10512 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHemoglobin subunit alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Involved in oxygen transport from the lung to the various peripheral tissues
- Specific Function
- heme binding
- Gene Name
- HBA1
- Uniprot ID
- P69905
- Uniprot Name
- Hemoglobin subunit alpha
- Molecular Weight
- 15257.405 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 21:51 / Updated at August 26, 2024 19:23