Details of the Drug

General Information of Drug (ID: DM6AHO4)

Drug Name
4-Hydroxy-3-methyl-butyric acid
Synonyms
4-Hydroxyisovaleric acid; 4-Hydroxyisovalerate; 4-Hydroxyisopentanoate; 4-Hydroxyisopentanoic acid; 4-hydroxy-3-methylbutanoic acid; 4-hydroxy-isovaleric acid; 77220-86-1; CHEBI:90005; 3-methyl-4-hydroxy-butanoic acid; AC1Q5V9X; AC1Q2B3C; AC1L2ZR2; SCHEMBL43435; CHEMBL353863; CTK5E4050; Butanoic acid,4-hydroxy-3-methyl-; Butanoic acid, 4-hydroxy-3-methyl-; LMFA01050399; AKOS006373039; 4-Hydroxyisovaleric acid sodium salt hydrate, analytical standard
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) 118.13
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H10O3
IUPAC Name
4-hydroxy-3-methylbutanoic acid
Canonical SMILES
CC(CC(=O)O)CO
InChI
InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKey
ZGYGEPZZMAXSKH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
131760
ChEBI ID
CHEBI:90005
CAS Number
77220-86-1
TTD ID
D00FPB
VARIDT ID
DR01075

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-hydroxybutyrate receptor (SLC52A2) TT6TKEN S52A2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Analogues of gamma-hydroxybutyric acid. Synthesis and binding studies. J Med Chem. 1988 May;31(5):893-7.