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

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

107.08

Topological Polar Surface Area (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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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	Glycine and taurine conjugation of bile acids by a single enzyme. Molecular cloning and expression of human liver bile acid CoA:amino acid N-acyltransferase. J Biol Chem. 1994 Jul 29;269(30):19375-9.