Details of the Drug

General Information of Drug (ID: DMT8L5R)

Drug Name
4-Hydroxy-Aconitate Ion
Synonyms 4-hydroxy-aconitate ion; ATH; AC1NRA5R; DB03964; (E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
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) 187.08
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C6H3O7-3
IUPAC Name
(E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
Canonical SMILES
C(=C(\\[C@H](C(=O)[O-])O)/C(=O)[O-])\\C(=O)[O-]
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1
InChIKey
WUUVSJBKHXDKBS-ROFOPDMZSA-K
Cross-matching ID
PubChem CID
5287714
DrugBank ID
DB03964
TTD ID
D02UII

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]
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.