Details of the Drug

General Information of Drug (ID: DM4Y0NI)

• 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
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 107.08
  Logarithm of the Partition Coefficient (xlogp); -3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C3H6FNO2
  IUPAC Name: 3-amino-2-fluoropropanoic acid
  Canonical SMILES: C(C(C(=O)O)F)N
  InChI: OJQNRNQELNLWHH-UHFFFAOYSA-N
  InChIKey: 1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
• Cross-matching ID:
  PubChem CID: 13351
  ChEBI ID: CHEBI:80626
  CAS Number: 3821-81-6
  INTEDE ID: DR2023

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Bile acid-CoA thioesterase (BAAT) Main DME	DERA3OF	BAAT_HUMAN	Substrate	[1]

References

• [1] Bile acid coenzyme A: amino acid N-acyltransferase in the amino acid conjugation of bile acids. Methods Enzymol. 2005;400:374-94.