Details of the Drug

General Information of Drug (ID: DM3YGWL)

Drug Name
Alpha-Methylisocitric Acid
Synonyms
alpha-methylisocitric acid; methylisocitrate; 71183-66-9; (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid; Methylisocitric acid; (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate; AC1NUSCP; SCHEMBL1533821; CHEBI:15607; ZINC902108; LMFA01050444; AKOS030526883; DB04072; HY-16581; C04593; 3-carboxy-2,3-dideoxy-4-C-methyl-L-threo-pentaric acid; UNII-8518EC1Z2E component HHKPKXCSHMJWCF-WVBDSBKLSA-N; UNII-ZC5YS92LCE component HHKPKXCSHMJWCF-WVBDSBKLSA-N
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) 206.15
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C7H10O7
IUPAC Name
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
Canonical SMILES
C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1
InChIKey
HHKPKXCSHMJWCF-WVBDSBKLSA-N
Cross-matching ID
PubChem CID
5459784
ChEBI ID
CHEBI:15607
CAS Number
71183-66-9
DrugBank ID
DB04072
TTD ID
D01EVI

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.