Details of the Drug

General Information of Drug (ID: DM7N3MX)

Drug Name
3,4-dihydroxyphenylacetaldehyde
Synonyms DOPAL
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 152.15
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H8O3
IUPAC Name
2-(3,4-dihydroxyphenyl)acetaldehyde
Canonical SMILES
C1=CC(=C(C=C1CC=O)O)O
InChI
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
InChIKey
IADQVXRMSNIUEL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
119219
ChEBI ID
CHEBI:27978
CAS Number
5707-55-1
TTD ID
D07SCW
INTEDE ID
DR2034

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aminomuconic semialdehyde dehydrogenase (ALDH12) DE870HF AL8A1_HUMAN Substrate [2]
Aldehyde dehydrogenase 7 (ALDH7) DE2ZWSM AL3B1_HUMAN Substrate [2]
Aldehyde dehydrogenase 5 (ALDHX) DEXI4UQ AL1B1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6632).
2 Neurotoxicity and metabolism of the catecholamine-derived 3,4-dihydroxyphenylacetaldehyde and 3,4-dihydroxyphenylglycolaldehyde: the role of aldehyde dehydrogenase. Pharmacol Rev. 2007 Jun;59(2):125-50.