baclofen   

GtoPdb Ligand ID: 1084

Synonyms: Baclon® | Kemstro® | Lioresal®
baclofen is an approved drug (FDA (2007))
Compound class: Synthetic organic
Comment: The approved drug baclofen is a racemic mixture of two enantiomers; (R)-baclofen and (S)-baclofen. We show the non-stereo structure to represent the mixture.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 63.32
Molecular weight 213.06
XLogP 1.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC(c1ccc(cc1)Cl)CC(=O)O
Isomeric SMILES NCC(c1ccc(cc1)Cl)CC(=O)O
InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
InChI Key KPYSYYIEGFHWSV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2007))
IUPAC Name
4-amino-3-(4-chlorophenyl)butanoic acid
International Nonproprietary Names
INN number INN
2956 baclofen
Synonyms
Baclon® | Kemstro® | Lioresal®
Database Links
BindingDB Ligand 24182
CAS Registry No. 1134-47-0
ChEBI CHEBI:2972
ChEMBL Ligand CHEMBL701
DrugBank Ligand DB00181
DrugCentral Ligand 282
GtoPdb PubChem SID 135649976
PubChem CID 2284
Search Google for chemical match using the InChIKey KPYSYYIEGFHWSV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KPYSYYIEGFHWSV
Search PubMed clinical trials baclofen
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Search UniChem for chemical match using the InChIKey KPYSYYIEGFHWSV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KPYSYYIEGFHWSV
SynPHARM 2816 (in complex with GABAB receptor)
Wikipedia Baclofen

Product suppliers

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Tocris
(RS)-Baclofen
Cat. No. 0417