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

Topological Polar Surface Area (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:45630
CAS Number: 123-76-2
DrugBank ID: DB02239
TTD ID: D0A1PW
VARIDT ID: DR00992

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Exploring proteomes and analyzing protein processing by mass spectrometric identification of sorted N-terminal peptides. Nat Biotechnol. 2003 May;21(5):566-9.