BPH-252   Click here for help

GtoPdb Ligand ID: 3198

Synonyms: BPH 252 | BPH252
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 154.91
Molecular weight 318.1
XLogP 0.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES CCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C10H24O7P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h11H,2-9H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChI Key NSCPCMXKWUFFNL-UHFFFAOYSA-N
References
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. Szabo CM, Matsumura Y, Fukura S, Martin MB, Sanders JM, Sengupta S, Cieslak JA, Loftus TC, Lea CR, Lee HJ et al.. (2002)
Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates and diphosphates: a potential route to new bone antiresorption and antiparasitic agents.
J Med Chem, 45 (11): 2185-96. [PMID:12014956]