Details of the Drug

General Information of Drug (ID: DMC64EI)

Drug Name
Beta-alanine
Synonyms
beta-alanine; 107-95-9; 3-Aminopropanoic acid; 3-Aminopropionic acid; Beta Alanine; Abufene; H-beta-Ala-OH; beta-Aminopropionic acid; 2-Carboxyethylamine; .beta.-Alanine; Propanoic acid, 3-amino-; Alanine, beta-; 3-Aminopropionsaeure; beta-Ala; beta-Aminopropionsaeure; 3-Aminopropanoate; omega-Aminopropionic acid; B-ALANINE; FEMA No. 3252; 3-amino-propionic acid; beta-Alaine; AI3-18470; .beta.-Aminopropionic acid; NSC 7603; UNII-11P2JDE17B; beta-Alanine, 99%; EINECS 203-536-5; MFCD00008200; 11P2JDE17B; CHEMBL297569; CHEBI:16958; NSC7603
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): 1 Molecular Weight (mw) 89.09
Topological Polar Surface Area (xlogp) -3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H7NO2
IUPAC Name
3-aminopropanoic acid
Canonical SMILES
C(CN)C(=O)O
InChI
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey
UCMIRNVEIXFBKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
239
ChEBI ID
CHEBI:16958
CAS Number
107-95-9
DrugBank ID
DB03107
TTD ID
D0W8SX
VARIDT ID
DR00306

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA transporter-3 (SLC6A11) TT8RXO5 S6A11_HUMAN Blocker [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium- and chloride-dependent taurine transporter (SLC6A6) DTHWCVA SC6A6_HUMAN Substrate [3]
Sodium- and chloride-dependent GABA transporter 3 (SLC6A11) DTXBIQG S6A11_HUMAN Substrate [3]
Sodium- and chloride-dependent GABA transporter 2 (SLC6A13) DTX8KP0 S6A13_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2365).
2 Stable expression of a neuronal gamma-aminobutyric acid transporter, GAT-3, in mammalian cells demonstrates unique pharmacological properties and ion dependence. Mol Pharmacol. 1994 Sep;46(3):550-7.
3 Astrocytic -aminobutyric acid (GABA) transporters mediate guanidinoacetate transport in rat brain. 2018 Feb;113:1-7.
4 Epimeric cis-decahydroquinoline-5-carboxylic acids: effects on gamma-aminobutyric acid uptake and receptor binding in vitro. J Med Chem. 1981 Jul;24(7):788-94.
5 Glycine antagonists. Synthesis, structure, and biological effects of some bicyclic 5-isoxazolol zwitterions. J Med Chem. 1986 Feb;29(2):224-9.
6 Hydroxy- and amino-substituted piperidinecarboxylic acids as gamma-aminobutyric acid agonists and uptake inhibitors. J Med Chem. 1982 Oct;25(10):1157-62.