Details of the Drug

General Information of Drug (ID: DMBZTS5)

• Drug Name: Alpha-ketoisovalerate
• Synonyms: 3-Methyl-2-oxobutanoic acid; 759-05-7; 3-methyl-2-oxo-butanoic acid; alpha-Ketoisovalerate; alpha-Ketoisovaleric acid; 2-Ketoisovaleric acid; alpha-ketovaline; 2-oxoisovalerate; 3-Methyl-2-oxobutyric acid; Butanoic acid, 3-methyl-2-oxo-; 2-Oxoisovaleric acid; 2-ketovaline; 3-methyl-2-oxobutanoate; 2-keto-3-methylbutyric acid; 2-oxo-3-methylbutanoate; 2-oxoisopentanoate; alpha-oxoisovalerate; Dimethylpyruvic acid; a-ketoisovaleric acid; KETOVALINE; Isopropylglyoxylic acid; alpha-keto-isovaleric acid; 2-Oxo-3-methylbutanoic acid

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); 116.11
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C5H8O3
  IUPAC Name: 3-methyl-2-oxobutanoic acid
  Canonical SMILES: CC(C)C(=O)C(=O)O
  InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
  InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 49
  ChEBI ID: CHEBI:16530
  CAS Number: 759-05-7
  DrugBank ID: DB04074
  TTD ID: D03NOU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Branched-chain-amino-acid transaminase 2 (BCAT2)	TTF9OQ6	BCAT2_HUMAN	Inhibitor	[1]

References

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