NE21650   

GtoPdb Ligand ID: 3167

Synonyms: NE 21650
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 180.93
Molecular weight 297.02
XLogP -3.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
InChI Key VJXYJONFUZXZJZ-UHFFFAOYSA-N
References
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. Thompson K, Dunford JE, Ebetino FH, Rogers MJ. (2002)
Identification of a bisphosphonate that inhibits isopentenyl diphosphate isomerase and farnesyl diphosphate synthase.
Biochem. Biophys. Res. Commun., 290 (2): 869-73. [PMID:11785983]