A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Arbaclofen are summarized together with 3D and 2D structures and relevant physico-chemical properties.
Table of Contents
What is the Arbaclofen?
The molecule Arbaclofen presents a molecular formula of C10H12ClNO2 and its IUPAC name is (3R)-4-amino-3-(4-chlorophenyl)butanoic acid.
Arbaclofen is a molecule that acts as a selective agonist at the α4β2 subtype of the nicotinic acetylcholine receptor (nAChR). Arbaclofen has been shown to have positive effects in animal models of neuropathic pain, and is currently being investigated as a potential treatment for humans..
Arbaclofen is a derivative of the naturally occurring compound baclofen, which is a non-selective nAChR agonist. Unlike baclofen, arbaclofen is selective for the α4β2 subtype of nAChR. This subtype is predominantly expressed in the central nervous system, and has been implicated in pain processing..
Arbaclofen has been shown to be effective in reducing neuropathic pain in animal models. In a rat model of neuropathic pain, arbaclofen was shown to reduce pain behaviors and to increase the levels of the neurotransmitter GABA in the brain. Arbaclofen has also been shown to reduce pain in a mouse model of inflammatory pain..
The mechanisms by which arbaclofen reduces pain are not fully understood, but may involve modulation of GABAergic neurotransmission. Arbaclofen may also act on other neurotransmitter systems, such as the noradrenergic and serotonergic systems, which have been implicated in pain processing..
Arbaclofen is currently being investigated as a potential treatment for human neuropathic pain. The results of clinical trials are awaited with interest..
Geometry of Arbaclofen in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.
|IUPAC name||(3R)-4-amino-3-(4-chlorophenyl)butanoic acid|
Other names (synonyms)
IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.
One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.
Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.
In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.
- (-)-(3R)-4-AMINO-3-(4-CHLOROPHENYL)BUTANOIC ACID
- (3R)-4-amino-3-(4-chlorophenyl)butanoic acid
- (R)-4-Amino-3-(4-chloro-phenyl)-butyric acid
- (R)-4-Amino-3-(4-chlorophenyl)butanoic acid
- (R)-4-Amino-3-(4-chlorophenyl)butyric Acid
- (R)-4-amino-3-(4-chlorophenyl)butan-oic acid
- (betaR)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid
- 4-Amino-3-(4-chloro-phenyl)-butyric acid
- Arbaclofen (USAN)
- BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (.BETA.R)-
- BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (R)-
- Baclofen (r)-form
- Baclofen, (r)-
- Baclofen, r(-)-
- Baclofen, r-
- Benzeneporopanoic acid, (beta-(aminomethyl)-4-chloro-, (betaR)-
- Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (R)-
- R-Baclofen RS
- STX 209
- p-chlorophenyl GABA
Reference codes for other databasesThere exist several different chemical codes commonly used in orded to identify molecules:
- CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
- Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
- ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
- PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
- RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
- ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
- CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.
|IUPAC name||(3R)-4-amino-3-(4-chlorophenyl)butanoic acid|
|Melting point (ºC)|
|Boiling point (ºC)|
|Topological polar surface area||63.3|
LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.
The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.
TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.
In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.
For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.