(-)-baclofen   Click here for help

GtoPdb Ligand ID: 1064

Synonyms: (R)-(-)-baclofen | p-chlorophenyl GABA
PDB Ligand
Compound class: Synthetic organic
Comment: (-)-baclofen is a component of the approved drug baclofen, a racemic mixture of two enantiomers, as well as being assigned the INN arbaclofen in its own right.
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES NCC(c1ccc(cc1)Cl)CC(=O)O
Isomeric SMILES NC[C@@H](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)/t8-/m0/s1
InChI Key KPYSYYIEGFHWSV-QMMMGPOBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
International Nonproprietary Names Click here for help
INN number INN
9360 arbaclofen
2956 baclofen
Synonyms Click here for help
(R)-(-)-baclofen | p-chlorophenyl GABA
Database Links Click here for help
BindingDB Ligand 50032964
CAS Registry No. 69308-37-8 (source: Scifinder)
ChEMBL Ligand CHEMBL301742
DrugBank Ligand DB00181
GtoPdb PubChem SID 135649977
PubChem CID 44602
RCSB PDB Ligand 2C0
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Tocris
(R)-Baclofen
Cat. No. 0796