Details of the Drug

General Information of Drug (ID: DMTZ17V)

Drug Name
Laevulinic Acid
Synonyms
Levulinic acid; LEVULINIC ACID; 4-Oxopentanoic acid; 123-76-2; Laevulinic acid; Pentanoic acid, 4-oxo-; 4-Oxovaleric acid; Levulic acid; 3-Acetylpropionic acid; 4-Ketovaleric acid; LEVA; gamma-Ketovaleric acid; Acetopropionic acid; Levulinsaeure; Laevulic acid; Valeric acid, 4-oxo-; beta-Acetylpropionic acid; USAF CZ-1; 4-oxo-pentanoic acid; Propionic acid, 3-acetyl-; 4-Oxopentansaeure; Acidum laevulinicum; 3-Acetylpropionsaeure; 3-Ketobutane-1-carboxylic acid; UNII-RYX5QG61EI; NSC 3716; Acetylpropionic acid; FEMA No 2627; Pentanoic acid, 4-oxo; Levulinic Acid
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) 116.11
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H8O3
IUPAC Name
4-oxopentanoic acid
Canonical SMILES
CC(=O)CCC(=O)O
InChI
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
JOOXCMJARBKPKM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11579
ChEBI ID
CHEMBL1235931
CAS Number
123-76-2
UNII
RYX5QG61EI
DrugBank ID
DB02239
TTD ID
D0A1PW
VARIDT ID
DR00992
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Delta-aminolevulinic acid dehydratase (ALAD) TTJHKYD HEM2_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.