Details of the Drug

General Information of Drug (ID: DMCIM9A)

Drug Name
Citraconic acid
Synonyms
Citraconic acid; 2-methylmaleic acid; METHYLMALEIC ACID; 498-23-7; 2-Methyl-2-butenedioic acid; cis-Methylbutenedioic acid; Citraconate; (Z)-2-Methyl-2-butenedioic acid; Maleic acid, methyl-; Citraconsaeure; Methyl-maleinsaeure; Kyselina citrakonova; Kyselina citrakonova [Czech]; citraconsaure; UNII-0RQ6CXO9KD; (2Z)-2-methylbut-2-enedioic acid; BRN 1722679; 2-Butenedioic acid, 2-methyl-, (Z)-; 2-Methylmaleate; alpha-methylmaleic acid; EINECS 207-858-7; NSC 32949; 0RQ6CXO9KD; cis-2-methylbutenedioic acid; 2-methyl-2Z-butenedioic ac
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) 130.1
Topological Polar Surface Area (xlogp) -0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C5H6O4
IUPAC Name
(Z)-2-methylbut-2-enedioic acid
Canonical SMILES
C/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKey
HNEGQIOMVPPMNR-IHWYPQMZSA-N
Cross-matching ID
PubChem CID
643798
ChEBI ID
CHEBI:17626
CAS Number
498-23-7
DrugBank ID
DB04734
TTD ID
D09KCU

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2 Fumarate reductase is essential for Helicobacter pylori colonization of the mouse stomach. Microb Pathog. 2000 Nov;29(5):279-87.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.