A QSAR analysis was carried out for a series of N-methylphthalimides as antitussive agents. The multiple...

 

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A QSAR analysis was carried out for a series of N-methylphthalimides as antitussive agents. The multiple regression analysis returned the following model: Substituent CN NO₂ CHO F CI Br CHS OH NMe₂ N-CH₂ T -0.57 -0.28 -0.65 0.14 0.71 0.86 0.56 -0.67 0.18 log P 1.71 = σ 0.66 0.77 0.42 0.06 0.23 0.23 -0.17 -0.37 -0.83 - log IC 50 = -0.40(log P)² + 1.24 log P - 0.760 + 1.29 a) (5p) Why does the log P value appear as a quadratic term in the equation? Sketch a graph of -log(ICso) vs log P. b) (10p) What is the predicted optimal value of log P for this series of compounds? c) (5p) What does the coefficient value on the o parameter mean? Describe the effect of sigma on the activity. d) (5p) What is the predicted IC50 value of N-methylphthalimide (i.e. with H as substituent)? A QSAR analysis was carried out for a series of N-methylphthalimides as antitussive agents. The multiple regression analysis returned the following model: Substituent CN NO₂ CHO F CI Br CHS OH NMe₂ N-CH₂ T -0.57 -0.28 -0.65 0.14 0.71 0.86 0.56 -0.67 0.18 log P 1.71 = σ 0.66 0.77 0.42 0.06 0.23 0.23 -0.17 -0.37 -0.83 - log IC 50 = -0.40(log P)² + 1.24 log P - 0.760 + 1.29 a) (5p) Why does the log P value appear as a quadratic term in the equation? Sketch a graph of -log(ICso) vs log P. b) (10p) What is the predicted optimal value of log P for this series of compounds? c) (5p) What does the coefficient value on the o parameter mean? Describe the effect of sigma on the activity. d) (5p) What is the predicted IC50 value of N-methylphthalimide (i.e. with H as substituent)?

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a The log P value appears as a quadratic term in the equation because the effect of lipophilicity on ... View the full answer