Table 3.
The hypothetical SAR related to the model and PIC50 values generated.
| Hypothetical compounds | Descriptors generated | Model 1 equation for Pred. Activity | ||
|---|---|---|---|---|
| Name | VR1_Dzp | minssCH2 | Gmax | pIC50 = −0.001361743* VR1_Dzp +1.309124703 * minssCH2 + 0.119928807 * gmax + 2.682043672 |
| u1 | 224.1311 | 1.110735 | 12.9756 | 5.387074 |
| u4 | 216.7098 | 1.134828 | 12.90768 | 5.420575 |
| u7 | 239.3999 | 1.153465 | 12.54002 | 5.369981 |
| u8 | 182.1974 | 1.151073 | 12.47048 | 5.436405 |
| 7b1 | 230.0826 | 1.166749 | 10.96824 | 5.211558 |
Key: u1: (4bR,8aR)-1-isopropyl-3,4b,8,8-tetramethyl-10-(methylamino)-6-vinyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-4 - carbonyl chloride.
u4: (4bR,8aR)-1-isopropyl-3,4b,8,8,10-pentamethyl-6-vinyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-4-carbonyl chloride.
u7: (4bR,8aR)-6-ethyl-3,4b,8,8-tetramethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-4-carbonyl chloride.
u8: (4bR,8aR)-3,4b,6,8,8-pentamethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-4-carbonyl chloride.
7b1:(4bR,8aR)-6-chloro-4-(dimethylamino)-1-isopropyl-4b,8,8-trimethyl-10-(methylamino)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol.