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
DrugBank ID
DB12298
TTD ID
D0E9BF

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sulfotransferase 1A1 (SULT1A1) OT0K7JIE ST1A1_HUMAN Drug Response [3]
Sulfotransferase 1A2 (SULT1A2) OT7EJ6LQ ST1A2_HUMAN Drug Response [3]
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.
3 Intestinal carcinogenesis of two food processing contaminants, 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine and 5-hydroxymethylfurfural, in transgenic FVB min mice expressing human sulfotransferases. Mol Carcinog. 2012 Dec;51(12):984-92. doi: 10.1002/mc.20869. Epub 2011 Oct 17.