Table 1.

Sodium channel binding activities for the training set used in the final non-cross-validated CoMFA model^a

Compound	R1	R2	R3	R4	n	LogP	3H-BTX IC50 (μM)	Final model, −pIC50b
								Obsd	Pred	Res
1	n-Propyl	H	H			1.96	162	−2.21	−2.10	−0.11
2	n-Butyl	H	H			2.46	103	−2.01	−1.91	−0.10
3	n-Butyl	H	H			3.01	285	−2.45	−2.16	−0.30
4	n-Pentyl	H	Methyl			2.96	39	−1.59	−1.55	−0.04
5	n-Hexyl	H	H			3.40	13	−1.11	−1.17	0.06
6	n-Heptyl	H	H			3.96	5	−0.70	−0.82	0.12
7	n-Nonyl	H	H			4.96	5	−0.70	−0.54	−0.16
8	Methyl	Ethyl	H			2.02	720	−2.86	−2.87	0.01
9					1	0.96	2112	−3.32	−2.87	−0.46
10					2	1.46	851	−2.93	−2.66	−0.27
11					3	1.96	251	−2.40	−2.52	0.12
12					4	2.46	251	−2.40	−2.43	0.03
13						1.52	250	−2.40	−2.46	0.06
14	n-Butyl	Methyl	H	H		2.96	225	−2.35	−2.03	−0.33
15	n-Butyl	H	Methyl	H		2.96	58	−1.76	−1.78	0.02
16	n-Butyl	H	H	Methyl		2.96	95	−1.98	−2.22	0.25
17	Cyclohexyl	H	H	H		2.96	58	−1.76	−1.91	0.14
18					2	2.01	700	−2.85	−3.11	0.27
19					3	2.51	427	−2.63	−2.79	0.16
20						3.70	9	−0.95	−0.96	0.01
21						1.39	910	−2.96	−3.10	0.14
22						3.86	5.4	−0.73	−0.95	0.22
23							51	−1.71	−1.65	−0.06
24						1.82	49	−1.69	−1.71	0.02
25						3.77	1.4	−0.15	0.22	−0.37
26						3.87	3.5	−0.54	−0.99	0.44
27						3.34	7.1	−0.85	−0.81	−0.04
28						2.70	240	−2.38	−1.94	−0.44
29						2.74	24	−1.38	−1.12	−0.26
30						3.01	12.9	−1.11	−0.86	−0.25
31						2.18	53.7	−1.73	−1.81	0.08
32						2.53	109.6	−2.04	−1.96	−0.08
33						2.42	2	−0.28	−0.72	0.44
34						2.42	24	−1.38	−1.50	0.12
35						3.27	3.4	−0.53	−0.73	0.20
36						2.46	40	−1.60	−1.95	0.35

^aNumber of components = 4; s = 0.245; q² = 0.926.

^b−pIC₅₀ = −log IC₅₀.