DrugBank: Beta-Alanine (DB03107)

targets (1) transporters (1)

Identification

Name

Beta-Alanine

Accession Number

DB03107 (EXPT00624)

Type

small molecule

Groups

experimental

Description

An amino acid formed in vivo by the degradation of dihydrouracil and carnosine. Since neuronal uptake and neuronal receptor sensitivity to beta-alanine have been demonstrated, the compound may be a false transmitter replacing GAMMA-AMINOBUTYRIC ACID. A rare genetic disorder, hyper-beta-alaninemia, has been reported. [PubChem]

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

107-95-9

Weight

Average: 89.0932
Monoisotopic: 89.047678473

Chemical Formula

C₃H₇NO₂

InChI Key

InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N

InChI

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

Plain Text

IUPAC Name

3-aminopropanoic acid

SMILES

NCCC(O)=O

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	200 dec °C	PhysProp
water solubility	5.45E+005 mg/L (at 25 °C)	YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP	-3.05	TSAI,RS ET AL. (1991)
pKa	3.63 (at 5 °C)	KORTUM,G ET AL (1961)

Predicted Properties

Property	Value	Source
water solubility	4.94e+02 g/l	ALOGPS
logP	-3.3	ALOGPS
logP	-3.2	ChemAxon
logS	0.74	ALOGPS
pKa (strongest acidic)	4.08	ChemAxon
pKa (strongest basic)	10.31	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	3	ChemAxon
hydrogen donor count	2	ChemAxon
polar surface area	63.32	ChemAxon
rotatable bond count	2	ChemAxon
refractivity	20.7	ChemAxon
polarizability	8.62	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C00099
PubChem Compound	239
PubChem Substance	46507739
ChEBI	16958
ChEMBL	16958
Therapeutic Targets Database	DNC000556
IUPHAR	2365
Guide to Pharmacology	2365
HET	BAL

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1N2J

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Pantoate--beta-alanine ligase Pharmacological action: unknown ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate Organism class: bacterial UniProt ID: P0A5R0 Gene: panC Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Targets

1. Pantoate--beta-alanine ligase

Pharmacological action: unknown

ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate

Organism class: bacterial
UniProt ID: P0A5R0 Link_out

Gene: panC
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Transporters
1. Monocarboxylate transporter 10 Actions: substrate Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells (By similarity) UniProt ID: Q8TF71 Gene: SLC16A10 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. Pubmed

Transporters

1. Monocarboxylate transporter 10

Actions: substrate

Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells (By similarity)

UniProt ID: Q8TF71 Link_out

Gene: SLC16A10 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:21