Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors

Table 1.

Values of pharmacokinetic descriptors with observed biological activity ofinhibitors

No.

 

Descriptors

 

o(log1/C)

 

MW

log P

HD

HA

HD+HA

Rot. Bond

 

1

 

541.65

1.79

6

11

17

19

 

5.82

2

 

583.73

3.00

6

11

17

22

 

6.03

3

 

604.75

3.00

6

11

17

20

 

6.90

4

 

569.70

2.60

6

11

17

21

 

6.29

5

 

555.67

2.13

6

11

17

20

 

6.48

6

 

569.70

2.55

6

11

17

21

 

6.59

7

 

583.73

2.62

6

11

17

22

 

7.46

8

 

604.75

2.62

6

11

17

20

 

8.22

9

 

597.75

3.02

6

11

17

23

 

7.89

10

 

618.78

2.95

6

11

17

21

 

8.52

11

 

623.79

3.31

6

11

17

20

 

7.54

12

 

644.81

3.31

6

11

17

18

 

8.30

13

 

617.74

3.19

6

11

17

20

 

7.72

14

 

638.77

3.19

6

11

17

18

 

8.52

15a

 

631.77

3.6

6

11

17

21

 

5.19

16a

 

631.77

3.6

6

11

17

21

 

5.29

17

 

618.73

1.88

6

12

18

20

 

6.98

18

 

639.75

1.88

6

12

18

18

 

7.72

19

 

544.69

5.39

4

7

11

17

 

9.60

20

 

558.72

6.05

4

7

11

18

 

8.11

21

 

574.72

5.16

5

7

12

19

 

9.72

22

 

612.69

6.27

4

8

12

18

 

9.59

23

 

570.73

5.92

4

7

11

18

 

9.64

24

 

634.64

6.09

4

7

11

17

 

9.22

25

 

558.72

5.34

4

9

13

18

 

9.57

26a

 

559.70

4.61

6

8

14

18

 

9.51

27a

 

589.69

5.34

4

9

13

18

 

9.57

28

 

454.57

3.21

4

7

11

15

 

5.53

29a

 

560.69

5.1

5

8

13

18

 

9.8

30

 

494.63

4.35

2

7

9

17

 

7.56

31a

 

670.59

6.65

2

7

9

17

 

9.14

32

 

572.70

4.46

2

8

10

18

 

8.27

33

 

545.68

4.08

2

7

9

17

 

9.28

34

 

576.75

5.18

2

7

9

18

 

9.60

35

 

600.80

7.02

2

7

9

21

 

9.77

36

 

502.65

5.71

3

6

9

17

 

6.94

37

 

494.63

4.24

3

7

10

17

 

8.02

38

 

528.69

6.16

3

6

9

16

 

7.47

39a

 

546.71

5.59

4

7

11

20

 

6.16

40

 

512.65

4.88

4

8

12

21

 

6.79

41a

 

586.73

5.66

3

8

11

18

 

7.18

42a

 

558.72

5.47

4

7

11

18

 

6.67

43

 

510.67

4.75

4

7

12

17

 

6.91

44

 

558.72

5.78

4

7

12

17

 

9.16

45a

 

560.69

4.98

4

8

12

17

 

9.75

46

 

560.69

4.98

4

8

12

17

 

7.39

47a

 

508.70

5.83

3

6

9

17

 

4.52

48

 

528.69

6.01

3

6

9

16

 

6.89

49

 

522.73

6.24

3

6

9

18

 

6.84

50a

 

560.69

4.76

5

8

13

18

 

10.00

51

 

532.68

5.34

4

7

11

19

 

7.41

a Data points not included in deriving regression equation

a Data points not included in deriving regression equation