alendronate

Ligand id: 3141

Name: alendronate

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 180.93
Molecular weight 249.02
XLogP -4.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Bergstrom JD, Bostedor RG, Masarachia PJ, Reszka AA, Rodan G. (2000)
Alendronate is a specific, nanomolar inhibitor of farnesyl diphosphate synthase.
Arch. Biochem. Biophys.373 (1): 231-41. [PMID:10620343]
2. Dunford JE, Thompson K, Coxon FP, Luckman SP, Hahn FM, Poulter CD, Ebetino FH, Rogers MJ. (2001)
Structure-activity relationships for inhibition of farnesyl diphosphate synthase in vitro and inhibition of bone resorption in vivo by nitrogen-containing bisphosphonates.
J. Pharmacol. Exp. Ther.296 (2): 235-42. [PMID:11160603]