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

Logarithm of the Partition Coefficient (xlogp)

-3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
UNII: 11P2JDE17B
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)

MIA Detail

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.