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

General Information of Drug (ID: DR1051)
Drug Name
Methyldopa
Synonyms
Medomet; Medopa; Medopal; Medopren; Methoplain; Methyl dopa; Methyl-L-dopa; Methyldopa anhydrous; Methyldopum; Metildopa; Presinol; Aldomet; Aldometil; Aldomin; Alpha medopa; Alphamethyldopa; Baypresol; Becanta; Dopamet; Dopamethyperpax; Dopatec; Dopegit; Dopegyt; Grospisk; Hyperpax; Hypolag; L-(alpha-Md); L-Methyl Dopa; L-alpha-Methyl DOPA; Presolisin; Sedometil; Sembrina; alpha-Methyl dopa; alpha-Methyldopa; l-alpha-Methyldopa; methyldopa; (S)-(-)-alpha-Methyldopa; 3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE; 555-30-6
Indication Essential hypertension [ICD11: BA00] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 211.21 Topological Polar Surface Area 104
Heavy Atom Count 15 Rotatable Bond Count 3
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
38853
PubChem SID
9403 ; 597355 ; 7979942 ; 8139902 ; 8149423 ; 8175761 ; 10321684 ; 11113581 ; 11335317 ; 11360556 ; 11363831 ; 11366393 ; 11368955 ; 11371621 ; 11373686 ; 11377117 ; 11461528 ; 11466354 ; 11467474 ; 11484792 ; 11485988 ; 11488884 ; 11490317 ; 11491869 ; 11494751 ; 14748911 ; 17405414 ; 26611818 ; 26679555 ; 34704829 ; 46508535 ; 47290999 ; 47440113 ; 47736324 ; 47736325 ; 47810607 ; 48034965 ; 48110315 ; 48184859 ; 48416254 ; 48423673 ; 49698436 ; 49854436 ; 50104474 ; 50104475 ; 50104476 ; 50104477 ; 50970645 ; 53777959 ; 53790662
ChEBI ID
CHEBI:61058
CAS Number
555-30-6
TTD Drug ID
D0BA6T
Formula
C10H13NO4
Canonical SMILES
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N
InChI
1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
CJCSPKMFHVPWAR-JTQLQIEISA-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
3-0-METHYL-a-METHYLDOPA DM015888
14849479
Conjugation - O-methylation 1 [2]
HHA DM006813
17005
Reduction - Decarboxylation 1 [2]
METHYLDOPA SULFATE DM015612
10085651
Conjugation - Sulfate conjugation 1 [5]
Alpha-METHYLDOPAMINE SULFATE DM015635
10243686
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010013 Alpha-METHYLDOPAMINE Alpha-METHYLDOPAMINE SULFATE Unclear - Unclear SULT1A2 [2]
MR010012 Methyldopa Alpha-METHYLDOPAMINE Reduction - Decarboxylation DDC [2]
MR010014 Methyldopa METHYLDOPA SULFATE Conjugation - Sulfate conjugation SULT1A2 [5]
MR010015 Methyldopa 3-0-METHYL-a-METHYLDOPA Conjugation - O-methylation COMT [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Catechol O-methyltransferase (COMT) DME0043 Homo sapiens
COMT_HUMAN
2.1.1.6
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[2]
Thiopurine methyltransferase (TPMT) DME0014 Homo sapiens
TPMT_HUMAN
2.1.1.67
[4]
References
1 Methyldopa was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Platelet phenol sulfotransferase and erythrocyte catechol-O-methyltransferase activities: correlation with methyldopa metabolism. Clin Pharmacol Ther. 1984 Jan;35(1):55-63.
3 Lack of interaction between amiodarone and mexiletine in cardiac arrhythmia patients. J Clin Pharmacol. 2002 Mar;42(3):342-6.
4 Identification, characterization, and ontogenic study of a catechol O-methyltransferase from zebrafish. Aquat Toxicol. 2011 Mar;102(1-2):18-23.
5 Sulfate and methyldopa metabolism: metabolite patterns and platelet phenol sulfotransferase activity. Clin Pharmacol Ther. 1985 Mar;37(3):308-15.

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