Details of the Drug

General Information of Drug (ID: DM9VLS2)

Drug Name
Fumarate
Synonyms
Fumarate(2-); (2E)-but-2-enedioate; 142-42-7; (E)-2-Butenedioate; (E)-Butenedioic acid; but-2-enedioate; Fumarate dianion; (E)-but-2-enedioate; butenedioate; Fumerate; 2-Butenedioic acid (E)-, ion(2-); AC1NUT2F; Fumaric acid, ion(2-); AC1Q22C1; DTXSID9037660; CHEBI:36180; CHEBI:29806; VZCYOOQTPOCHFL-OWOJBTEDSA-L; trans-1,2-Ethenedicarboxylic acid; (E)-1,2-Ethylenedicarboxylic acid; (E)-2-butenedioic acid, ion(2-); trans-1,2-Ethylenediccarboxylic acid; CJ-10837; 3861-EP2371811A2; 3861-EP2316829A1; 3861-EP2316450A1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 114.06
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C4H2O4-2
IUPAC Name
(E)-but-2-enedioate
Canonical SMILES
C(=C/C(=O)[O-])\\C(=O)[O-]
InChI
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
Cross-matching ID
PubChem CID
5460307
ChEBI ID
CHEBI:29806
CAS Number
142-42-7
TTD ID
D01MDE
VARIDT ID
DR00498
INTEDE ID
DR2652

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Fumarate reductase flavoprotein (Bact frdA) TTHDSE2 FRDA_HELPY Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Fumarate reductase flavoprotein (frdA)
Main DME 		DEQUXZ5 FRDA_WOLSU Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Wolinella succinogenes quinol:fumarate reductase and its comparison to E. coli succinate:quinone reductase. FEBS Lett. 2003 Nov 27;555(1):21-8.