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. 2009 Sep 1;14(9):3313–3338. doi: 10.3390/molecules14093313

Table 3.

Molecular descriptors obtained for the analyzed compounds (aryl or heteroaryl monocyclic derivatives) a.

graphic file with name molecules-14-03313-i003.jpg
Ref. X Y Z n R2 R3 R4 R5 R6 AlogP Volb μ (D)c IC50(μM)e
1 C C C 0 H H H H H 1.795 68.58 3.465 6.8
2 C C C 0 H H CN H H 1.673 82.16 2.865 10.0
3 C C C 0 H H CF3 H H 2.737 92.64 1.137 NE
4 C C C 0 H H Cl H H 2.459 83.19 2.628 NE
5 C C C 0 H H CH3 H H 2.281 82.76 4.430 NE
6 C C C 0 H H C(CH3)3 H H 3.195 125.55 4.584 NE
7 C C C 0 H H OCH3 H H 1.778 89.51 5.337 NE
8 C C C 0 Cl H H H H 2.459 82.97 2.874 NE
9 C C C 0 Br H H H H 2.543 91.02 4.032 NE
10 C C C 0 I H H H H 2.373 100.49 3.259 NE
11 C C C 1 H H H H H 1.829 82.73 3.418 2.9
Ref. X Y Z n R2 R3 R4 R5 R6 AlogP Volb μ ( D)c IC50( μ M)d
12 C C C 2 H H H H H 2.286 93.29 4.243 NE
13 C C C 0 H Cl H Cl H 3.123 98.15 2.441 NE
14 C C C 0 H OCH3 H OCH3 H 1.762 111.05 4.591 4.0
15 C C C 0 H OCH3 OCH3 OCH3 H 1.745 131.49 5.090 NE
16 C C C 0 H -O-CH2-O- H H 1.563 88.78 4.352 NE
19 C C N 0 H H - H H 0.644 64.45 1.081 NE
20 N C C 0 H H H H H 0.644 64.64 3.543 NE
21 N C C 0 Cl H H H H 1.518 78.98 4.094 10.0
22 N C C 0 S(CH2)2CH3 H H H H 2.597 126.66 4.964 NE
23 2-thienyl 1.520 64.02 3.315 NE
24 N N C 0 H H H H - -0.078 60.35 3.096 NE
MSA - - - - - - - - - - - - 8.38
Etoposide - - - - - - - - - - - - 13.6 ± 2.2

a General structure for the analysed compounds showing the bonds (a–e) selected for the conformational analysis. b Volume (average value obtained from the lowest energy conformations) of the cyclic fragment in Å 3. c Dipolar moment (in Debyes) calculated for the representative low-energy. d Cytotoxic activity in PC-3 cell line, NE= no effect.