General
Preferred name
AES-103
Synonyms
5-Hydroxymethylfurfural ()
5-Hydroxymethyl-2-furfural ()
5-HMF ()
2-Hydroxymethyl-5-furfural ()
2-Formyl-5-hydroxymethylfuran ()
5-(hydroxymethyl)-2-furancarbonal ()
NSC-40738 ()
5-(hydroxymethyl)-2-furaldehyde ()
5-(hydroxymethyl)-2-furfural ()
5-hydroxymethyl-2-furfuraldehyde ()
P&D ID
PD056346
CAS
67-47-0
Tags
drug candidate
natural product
available
Drug indication
Anemia
Drug Status
investigational
Max Phase
Phase 2
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
A component of natural medicinal honeys, blocks the ion conductance but not the water flux through human Aquaporin-1 (AQP1) channels, and impairs AQP1-dependent cell migration and invasiveness in cancer cell lines.
(GtoPdb)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
1
Organisms
0
Compound Sets
12
Cayman Chemical Bioactives
ChEMBL Drugs
Concise Guide to Pharmacology 2021/22
Concise Guide to Pharmacology 2023/24
Drug Repurposing Hub
DrugBank
DrugMAP
Guide to Pharmacology
MedChem Express Bioactive Compound Library
Novartis Chemogenetic Library (NIBR MoA Box)
ReFrame library
Selleckchem Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
37
Molecular Weight
126.03
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
0.58
TPSA
50.44
Fraction CSP3
0.17
Chiral centers
0.0
Largest ring
5.0
QED
0.59
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Member status
virtual
MOA
Binds to hemoglobin, increases oxygen affinity thereby reducing sickling of cells
Pathway
Anti-infection
Target
Fungal
Source data
