digeranyl bisphosphonate

Ligand id: 3187

Name: digeranyl bisphosphonate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 134.68
Molecular weight 448.21
XLogP 3.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. K-M Chen C, Hudock MP, Zhang Y, Guo RT, Cao R, No JH, Liang PH, Ko TP, Chang TH, Chang SC et al.. (2008)
Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation.
J. Med. Chem.51 (18): 5594-607. [PMID:18800762]
2. Wiemer AJ, Tong H, Swanson KM, Hohl RJ. (2007)
Digeranyl bisphosphonate inhibits geranylgeranyl pyrophosphate synthase.
Biochem. Biophys. Res. Commun.353 (4): 921-5. [PMID:17208200]