Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2023)
Drug Name
ZX-AP000068
Synonyms
DL-3-Fluoro-beta-alanine; OJQNRNQELNLWHH-UHFFFAOYSA-N; PC3387E; Propanoic acid, 3-amino-2-fluoro-; SCHEMBL637248; 2-Fluoro-beta-alanine; a-fluoro-b-alanine; a-fluoro-beta-alanine; alpha-Fluoro-beta-alanine; dl-2-Fluoro-3-alanine; (R)-3-amino-2-fluoropropanoic acid; (S)-3-Amino-2-fluoropropanoic acid; 130695-34-0; 2-Fluoro-.beta.-alanine; 2-Fluoro-beta-alanine #; 3-Amino-2-fluoropropionic acid; 3-amino-2-fluoropropanoic acid; 3821-81-6; AC1L21K0; CHEBI:80626; CHEMBL3544571; CTK8E9543; DTXSID00959160; EINECS 223-318-3
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 107.08 Topological Polar Surface Area 63.3
Heavy Atom Count 7 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
13351
ChEBI ID
CHEBI:80626
CAS Number
3821-81-6
Formula
C3H6FNO2
Canonical SMILES
C(C(C(=O)O)F)N
InChI
1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
InChIKey
OJQNRNQELNLWHH-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
FBAL-cholate DM004136
188378
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004531 ZX-AP000068 FBAL-cholate Unclear NALT [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Bile acid-CoA thioesterase (BAAT) DME0200 Homo sapiens
BAAT_HUMAN
2.3.1.65
[2]
N-acyltransferase (NALT) DMEN213 Bacteroides fragilis Not Available Not Available [3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Bile acid-CoA thioesterase (BAAT) DME0200 Km = 2 microM
BAAT_HUMAN
[2]
References
1 A mathematical model of the kinetics and tissue distribution of 2-fluoro-beta-alanine, the major catabolite of 5-fluorouracil. Biochem Pharmacol. 1993 May 25;45(10):2063-9.
2 Bile acid coenzyme A: amino acid N-acyltransferase in the amino acid conjugation of bile acids. Methods Enzymol. 2005;400:374-94.
3 2-Fluoro-beta-alanine, a previously unrecognized substrate for bile acid coenzyme A:amino acid:N-acyltransferase from human liver

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