Details of the Drug

General Information of Drug (ID: DMJKW4S)

• Drug Name: Isocitric Acid
• Synonyms: Citric acid, tetrakis(trimethylsilyl) deriv.; 1,2,3-Propanetricarboxylic acid, 2-[(trimethylsilyl)oxy]-, tris(trimethylsilyl) ester; Citric acid, (4TMS); Citric acid, tetra-TMS; Citric acid, tetrakis-TMS; CITRIC ACID-TETRA-TMS; Citric acid, 4TMS derivative; AC1LB862; CTK7F4886; VFGAVMGYDWDESE-UHFFFAOYSA-N; 14330-97-3; 3-O-Trimethylsilylcitric acid tri(trimethylsilyl) ester; Citric acid, trimethylsilyl ether, tris(trimethylsilyl) ester; tris(trimethylsilyl) 2-trimethylsilyloxypropane-1,2,3-tricarboxylate

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); 192.12
  Logarithm of the Partition Coefficient (xlogp); -1.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C6H8O7
  IUPAC Name: 1-hydroxypropane-1,2,3-tricarboxylic acid
  Canonical SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
  InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
  InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1198
  ChEBI ID: CHEBI:30887
  CAS Number: 320-77-4
  UNII: 9RW6G5D4MQ
  DrugBank ID: DB01727
  TTD ID: D0R6GQ

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.