Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2034)
Drug Name
SC-47945
Synonyms
BID2106; Benzeneacetaldehyde,3,4-dihydroxy-; Protocatechuatealdehyde; SC-47945; 3,4-Dihydroxyphenylacetaldehyde; SCHEMBL891837; TX-012842; ZINC901908; (3,4-dihydroxyphenyl)acetaldehyde; 2-(3,4-dihydroxyphenyl)acetaldehyde; 2-(3,4-dihydroxyphenyl)ethanal; 3,4-dihydroxy-Benzeneacetaldehyde; 5707-55-1; AC1L3OEZ; AC1Q6QIY; AKOS022634762; Benzeneacetaldehyde, 3,4-dihydroxy-; CHEBI:27978; CTK5A6252; DTXSID10205680; FCH1415358; GTPL6632
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 152.15 Topological Polar Surface Area 57.5
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
119219
PubChem SID
6744 ; 4408704 ; 10238394 ; 15194755 ; 29300152 ; 50414728 ; 57339383 ; 57390742 ; 103822060 ; 104222097 ; 104407816 ; 117625102 ; 125677641 ; 126524914 ; 127669991 ; 128138293 ; 135074305 ; 135604781 ; 135653854 ; 137008348 ; 139967972 ; 162219701 ; 162874569 ; 172870835 ; 178103245 ; 179148242 ; 216234198 ; 227159290 ; 251874845
ChEBI ID
CHEBI:27978
CAS Number
5707-55-1
TTD Drug ID
D07SCW
Formula
C8H8O3
Canonical SMILES
C1=CC(=C(C=C1CC=O)O)O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
(3,4-Dihydroxyphenyl)acetic acid DM000280
547
Unclear 1 [2]
DOPET DM000281
82755
Unclear 1 [2]
HVA DM003106
1738
Unclear 2 [2]
MHPE DM005920
16928
Unclear 2 [2]
Sulfate conjugate of DOPAC DM007036 N. A. Unclear 2 [2]
Sulfate conjugate of HVA DM007035 N. A. Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006362 SC-47945 DOPAC Unclear ALDH [2]
MR006366 SC-47945 DOPET Unclear ADH ... [2]
MR006363 DOPAC HVA Unclear COMT [2]
MR006365 DOPAC Sulfate conjugate of DOPAC Unclear PST [2]
MR006367 DOPET MHPE Unclear Unclear [2]
MR006364 HVA Sulfate conjugate of HVA Unclear PST [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase (ALDH) DMEN076 . Not Available Not Available [2]
Aldehyde dehydrogenase 5 (ALDHX) DME0289 Homo sapiens
AL1B1_HUMAN
1.2.1.3
[2]
Aldehyde dehydrogenase 7 (ALDH7) DME0294 Homo sapiens
AL3B1_HUMAN
1.2.1.5
[2]
Aldo-keto reductase 1A1 (AKR1A1) DME0098 Homo sapiens
AK1A1_HUMAN
1.1.1.2
[2]
Aminomuconic semialdehyde dehydrogenase (ALDH12) DME0299 Homo sapiens
AL8A1_HUMAN
1.2.1.3
[2]
Catechol O-methyltransferase (COMT) DME0043 Homo sapiens
COMT_HUMAN
2.1.1.6
[2]
phenolsulfotransferase (PST) DMEN321 Homo sapiens Not Available Not Available [2]
S-(hydroxymethyl)glutathione dehydrogenase (adh) DME1249 Vibrio cholerae
A0A0A7DS01_VIBCL
1.1.1.284
[2]
⏷ Show the Full List of 8  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Aldehyde dehydrogenase 5 (ALDHX) DME0289 Km = 0.0004 microM
AL1B1_HUMAN
[2]
Aldehyde dehydrogenase 7 (ALDH7) DME0294 Km = 0.0004 microM
AL3B1_HUMAN
[2]
Aminomuconic semialdehyde dehydrogenase (ALDH12) DME0299 Km = 0.0004 microM
AL8A1_HUMAN
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (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.

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