Details of the Drug

General Information of Drug (ID: DMPFVJB)

Drug Name
5-hydroxymethyl-2-furfural
Synonyms Aes-103; 5-HMF; 5-hydroxymethylfurfural
Indication
Disease Entry ICD 11 Status REF
Anemia 3A00-3A9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 126.11
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H6O3
IUPAC Name
5-(hydroxymethyl)furan-2-carbaldehyde
Canonical SMILES
C1=C(OC(=C1)C=O)CO
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChIKey
NOEGNKMFWQHSLB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
237332
CAS Number
7-0
UNII
70ETD81LF0
DrugBank ID
DB12298
TTD ID
D0E9BF
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hemoglobin (HB) TTQO71U HBA_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01987908) Evaluation of Different Dose Regimens of Aes-103 Given for 28 Days to Subjects With Stable Sickle Cell Disease. U.S. National Institutes of Health.
2 5-hydroxymethyl-2-furfural modifies intracellular sickle haemoglobin and inhibits sickling of red blood cells. Br J Haematol. 2005 Feb;128(4):552-61.