Details of the Drug

General Information of Drug (ID: DMJ5U8C)

• Drug Name: Aconitate Ion
• Synonyms: Aconitate Ion; (E)-prop-1-ene-1,2,3-tricarboxylate; (1E)-prop-1-ene-1,2,3-tricarboxylate; trans-aconitate(3-); AC1NRDE4

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 171.08
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C6H3O6-3
  IUPAC Name: (Z)-prop-1-ene-1,2,3-tricarboxylate
  Canonical SMILES: C(/C(=C/C(=O)[O-])/C(=O)[O-])C(=O)[O-]
  InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
  InChIKey: GTZCVFVGUGFEME-IWQZZHSRSA-K
• Cross-matching ID:
  PubChem CID: 5459816
  ChEBI ID: CHEBI:16383
  DrugBank ID: DB04351
  TTD ID: D00UFR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Citrate hydro-lyase (ACO2)	TTMTF2P	ACON_HUMAN	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.