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. Author manuscript; available in PMC: 2011 Feb 1.
Published in final edited form as: Bioorg Med Chem. 2008 Oct 17;17(19):7064–7072. doi: 10.1016/j.bmc.2008.10.031

Table 3.

Predicted and actual sodium channel binding activities for novel grafted analogues forming the test set

graphic file with name nihms264218u1.jpg
Compound R1 R2 LogPa [3H]-BTX Inhibition at 40 μM (%) −pIC50
Obsd Predb Res
37 n-Heptyl Methyl 3.6 83 ± 1.53 -0.78 -0.85 -0.07
38 Phenyl H 1.4 4 ± 4.56 nd -1.82
39 Phenyl Methyl 2.4 16 ± 5.23 nd -1.74
40 n-Nonyl Methyl 4.4 63 ± 1.01 nd -0.51
41 Phenyl H 1.6 50 ± 0.92 -1.60 -1.65 -0.05
42 Phenyl Methyl 2.5 49 ± 2.72 -1.60 -1.70 -0.10
43 n-Hexyl Methyl 3.3 68 ± 4.26 nd -1.09
44 n-Heptyl Methyl 3.7 71 ± 0.30 -1.13 -0.87 -0.26
45 n-Nonyl Methyl 4.5 69 ± 0.89 nd -0.59
a

Calculated using the chemical properties tool of ChemDraw (CambridgeSoft, Inc.).

b

Data generated from the CoMFA non-cross-validated run (see QSAR methods).