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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAB receptor Hs Agonist Full agonist 4.3 – 6.2 pKi - 1-2
pKi 4.3 – 6.2 [1-2]