phaclofen   Click here for help

GtoPdb Ligand ID: 1091

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 93.36
Molecular weight 249.03
XLogP 0.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(c1ccc(cc1)Cl)CP(=O)(O)O
Isomeric SMILES NCC(c1ccc(cc1)Cl)CP(=O)(O)O
InChI InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
InChI Key VSGNGLJPOGUDON-UHFFFAOYSA-N
References
1. Bowery NG, Bettler B, Froestl W, Gallagher JP, Marshall F, Raiteri M, Bonner TI, Enna SJ. (2002)
International Union of Pharmacology. XXXIII. Mammalian gamma-aminobutyric acid(B) receptors: structure and function.
Pharmacol. Rev., 54 (2): 247-64. [PMID:12037141]
2. Wood MD, Murkitt KL, Rice SQ, Testa T, Punia PK, Stammers M, Jenkins O, Elshourbagy NA, Shabon U, Taylor SJ et al.. (2000)
The human GABA(B1b) and GABA(B2) heterodimeric recombinant receptor shows low sensitivity to phaclofen and saclofen.
Br. J. Pharmacol., 131 (6): 1050-4. [PMID:11082110]