ibandronic acid

Ligand id: 3059

Name: ibandronic acid

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 158.15
Molecular weight 319.09
XLogP -2.11
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Dunford JE, Kwaasi AA, Rogers MJ, Barnett BL, Ebetino FH, Russell RG, Oppermann U, Kavanagh KL. (2008)
Structure-activity relationships among the nitrogen containing bisphosphonates in clinical use and other analogues: time-dependent inhibition of human farnesyl pyrophosphate synthase.
J. Med. Chem., 51 (7): 2187-95. [PMID:18327899]
2. Lolli ML, Rolando B, Tosco P, Chaurasia S, Di Stilo A, Lazzarato L, Gorassini E, Ferracini R, Oliaro-Bosso S, Fruttero R et al.. (2010)
Synthesis and preliminary pharmacological characterisation of a new class of nitrogen-containing bisphosphonates (N-BPs).
Bioorg. Med. Chem., 18 (7): 2428-38. [PMID:20299227]
3. Lühe A, Künkele KP, Haiker M, Schad K, Zihlmann C, Bauss F, Suter L, Pfister T. (2008)
Preclinical evidence for nitrogen-containing bisphosphonate inhibition of farnesyl diphosphate (FPP) synthase in the kidney: implications for renal safety.
Toxicol In Vitro, 22 (4): 899-909. [PMID:18325729]