pregabalin

Ligand id: 5484

Name: pregabalin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 63.32
Molecular weight 159.13
XLogP 1.28
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Hendrich J, Van Minh AT, Heblich F, Nieto-Rostro M, Watschinger K, Striessnig J, Wratten J, Davies A, Dolphin AC. (2008)
Pharmacological disruption of calcium channel trafficking by the alpha2delta ligand gabapentin.
Proc. Natl. Acad. Sci. U.S.A.105 (9): 3628-33. [PMID:18299583]
2. Schwarz JB, Colbry NL, Zhu Z, Nichelson B, Barta NS, Lin K, Hudack RA, Gibbons SE, Galatsis P, DeOrazio RJ et al.. (2006)
Carboxylate bioisosteres of pregabalin.
Bioorg. Med. Chem. Lett.16 (13): 3559-63. [PMID:16621528]
3. Schwarz JB, Gibbons SE, Graham SR, Colbry NL, Guzzo PR, Le VD, Vartanian MG, Kinsora JJ, Lotarski SM, Li Z et al.. (2005)
Novel cyclopropyl beta-amino acid analogues of pregabalin and gabapentin that target the alpha2-delta protein.
J. Med. Chem.48 (8): 3026-35. [PMID:15828841]