Relationship between partitioning properties and (calculated) molecular surface. SPR investigation of imidazoquinazolone derivatives.
Structure-property relationship (SPR) investigations have been carried out for a series of N-bridged compounds synthetized recently as potential antithrombotic agents. The octanol/water partition coefficient and reversed phase HPLC retention (log k') were determined experimentally for ten imidazoquinazolone derivatives. Calculations including total geometry optimization and surface area have been carried out. The isotropic surface area (ISA) of supermolecules were obtained. The good correlations were found between log P, log k' and ISA values, provide simple and reliable means by using a single structural parameter for the log P prediction of polycyclic N-bridged compounds.
Takács-Novák
K
K
Institute of Pharmaceutical Chemistry, Semmelweis University of Medicine, Budapest, Hungary.
Nagy
P
P
Józan
M
M
Orfi
L
L
Dunn
W J
WJ
Szász
G
G
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D007093:Imidazoles / Q000737:chemistry*; D011799:Quinazolines / Q000737:chemistry*
D007093:Imidazoles; D011799:Quinazolines