Таблица 1. Формулы, биологическая активность (IC50, мкМ) и дескрипторы (α (Å3), Σ(Ca), Σ(Ca)/α, Eamax) исследуемых соединений
№ |
Type (fig. 1) |
R1 |
R2 |
A |
α |
Σ(Ca) |
Σ(Ca)/α |
Eamax |
1 |
I |
Cl |
Cl |
-2.258 |
65.51 |
8.14 |
0.124 |
2.16 |
2 |
I |
Br |
Br |
-2.243 |
66.90 |
8.21 |
0.123 |
2.16 |
3 |
I |
CH3 |
CH3 |
-2.220 |
65.32 |
7.80 |
0.119 |
2.16 |
4* |
III, n=3 |
CH3 |
- |
-2.212 |
64.62 |
7.33 |
0.113 |
2.16 |
5 |
III, n=4 |
CH3 |
- |
-2.201 |
66.45 |
7.33 |
0.110 |
2.16 |
6 |
II |
OCF3 |
CH3 |
-2.179 |
64.62 |
7.70 |
0.119 |
2.16 |
7 |
I |
H |
H |
-2.173 |
61.65 |
7.92 |
0.128 |
2.16 |
8* |
III, n=1 |
CH3 |
- |
-2.158 |
60.95 |
7.33 |
0.120 |
2.16 |
9 |
II |
OCF3 |
H |
-2.137 |
62.78 |
7.70 |
0.123 |
2.16 |
10 |
II |
OCH3 |
CH3 |
-2.117 |
64.89 |
8.31 |
0.128 |
2.16 |
11 |
II |
F |
H |
-2.104 |
60.85 |
7.53 |
0.124 |
2.16 |
12 |
II |
CH3 |
H |
-2.104 |
62.78 |
7.33 |
0.117 |
2.16 |
13* |
II |
CF3 |
CH3 |
-2.104 |
64.34 |
7.36 |
0.114 |
2.16 |
14* |
III, n=3 |
OCF3 |
- |
-2.097 |
64.62 |
7.70 |
0.119 |
2.16 |
15* |
III, n=1 |
H |
- |
-2.086 |
59.11 |
7.41 |
0.125 |
2.16 |
16* |
II |
H |
H |
-2.083 |
60.95 |
7.41 |
0.122 |
2.16 |
17* |
II |
CH3 |
CH3 |
-2.079 |
64.62 |
7.33 |
0.113 |
2.16 |
18* |
II |
OCH3 |
H |
-2.079 |
63.05 |
8.31 |
0.132 |
2.16 |
19* |
III, n=4 |
H |
- |
-2.076 |
64.62 |
7.41 |
0.115 |
2.16 |
20* |
II |
F |
CH3 |
-2.072 |
62.69 |
7.53 |
0.120 |
2.16 |
21* |
II |
H |
CH3 |
-2.057 |
62.78 |
7.41 |
0.118 |
2.16 |
22* |
III, n=3 |
H |
- |
-2.053 |
62.78 |
7.41 |
0.118 |
2.16 |
23 |
IV |
CH3 |
CH(CH3)2 |
-1.834 |
67.80 |
9.54 |
0.141 |
2.16 |
24* |
IV |
F |
CH3 |
-1.798 |
62.21 |
9.75 |
0.157 |
2.37 |
25 |
IV |
CH3 |
(CH2)2CH3 |
-1.674 |
67.80 |
9.31 |
0.137 |
2.21 |
26 |
IV |
H |
CH2CH3 |
-1.627 |
64.13 |
9.38 |
0.146 |
2.21 |
27* |
IV |
H |
CH3 |
-1.627 |
62.30 |
9.63 |
0.155 |
2.37 |
28 |
IV |
CH3 |
CH2CH3 |
-1.560 |
65.97 |
9.31 |
0.141 |
2.21 |
29 |
IV |
CH3 |
CH3 |
-1.303 |
64.13 |
9.55 |
0.149 |
2.37 |
Примечание: * - гидрохлориды, A=-log(IC50, мкМ)