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

General Information of Drug (ID: DR2652)
Drug Name
Fumarate
Synonyms
Fumarate dianion; Fumarate(2-); Fumaric acid, ion(2-); Fumerate; VZCYOOQTPOCHFL-OWOJBTEDSA-L; but-2-enedioate; butenedioate; trans-1,2-Ethenedicarboxylic acid; (2E)-but-2-enedioate; (E)-1,2-Ethylenedicarboxylic acid; (E)-2-Butenedioate; (E)-2-butenedioic acid, ion(2-); (E)-Butenedioic acid; (E)-but-2-enedioate; 142-42-7; 2-Butenedioic acid (E)-, ion(2-); 3861-EP2316450A1; 3861-EP2316829A1; 3861-EP2371811A2; AC1NUT2F; AC1Q22C1; CHEBI:29806; CHEBI:36180; CJ-10837; DTXSID9037660; trans-1,2-Ethylenediccarboxylic acid
Indication Multiple sclerosis [ICD11: 8A40] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 114.06 Topological Polar Surface Area 80.3
Heavy Atom Count 8 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5460307
PubChem SID
2725 ; 7887524 ; 8145404 ; 12156948 ; 14709407 ; 17425115 ; 22390374 ; 39443014 ; 46508303 ; 50658123 ; 57363162 ; 103067044 ; 103079229 ; 104115405 ; 113999754 ; 117384352 ; 127272593 ; 127272594 ; 127272595 ; 127272596 ; 127272597 ; 127272598 ; 127272599 ; 127272600 ; 127272601 ; 127272602 ; 127272603 ; 127272604 ; 127272605 ; 127272606 ; 127272607 ; 127272608 ; 127272609 ; 127272610 ; 127272611 ; 127272612 ; 127272613 ; 127272614 ; 127272615 ; 127272616 ; 127272617 ; 127272618 ; 127272619 ; 127272620 ; 127272621 ; 127272622 ; 127272623 ; 127272624 ; 127272625 ; 127272626
ChEBI ID
CHEBI:29806; 36180
CAS Number
110-17-8
TTD Drug ID
D01MDE
Formula
C4H2O4-2
Canonical SMILES
C(=CC(=O)[O-])C(=O)[O-]
InChI
1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
InChIKey
VZCYOOQTPOCHFL-OWOJBTEDSA-L
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
Succinate DM003439
160419
Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007205 Fumarate Succinate Reduction - Reduction Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Fumarate reductase flavoprotein (frdA) DME1059 Wolinella succinogenes
FRDA_WOLSU
1.3.5.4
[2]
References
1 ClinicalTrials.gov (NCT02125604) Gastrointestinal Tolerability Study Of Dimethyl Fumarate In Participants With Relapsing-Remitting Multiple Sclerosis In Germany
2 Wolinella succinogenes quinol:fumarate reductase and its comparison to E. coli succinate:quinone reductase. FEBS Lett. 2003 Nov 27;555(1):21-8.
3 Fumarate metabolism and the microaerophily of Campylobacter species

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