minodronic acid   Click here for help

GtoPdb Ligand ID: 3164

Synonyms: BPH 261 | ONO 5920 | YH 529
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 172.21
Molecular weight 322.01
XLogP -2.69
No. Lipinski's rules broken 0
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Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
InChI InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
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. McKenna CE, Kashemirov BA, Błazewska KM, Mallard-Favier I, Stewart CA, Rojas J, Lundy MW, Ebetino FH, Baron RA, Dunford JE et al.. (2010)
Synthesis, chiral high performance liquid chromatographic resolution and enantiospecific activity of a potent new geranylgeranyl transferase inhibitor, 2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-2-phosphonopropionic acid.
J Med Chem, 53 (9): 3454-64. [PMID:20394422]