So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Nagy, P. I.; Tokarski, John; Hopfinger, A. J. researched the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0 ).HPLC of Formula: 27469-61-0.They published the article 《Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors》 about this compound( cas:27469-61-0 ) in Journal of Chemical Information and Computer Sciences. Keywords: dichlorodiphenyl aromatase inhibitor QSAR. We’ll tell you more about this compound (cas:27469-61-0).
Conformational analyses of three families of substituted dichlorodiphenyl aromatase inhibitors indicated that both potent and weak inhibitors adopt a common global min. energy conformation. Further, this global min. energy conformation is the only meaningful intramol. conformer state that can be energetically realized and is virtually identical to the crystal structure of one of the analogs. Quant. structure-activity relationships, QSARs, were sep., and jointly, developed for two series of inhibitors. The distance, D, of a nitrogen atom in the variable heterocyclefrom the core Cc atom is the most important activity descriptor. The optimum distance between the nitrogen and Cc to maximize inhibitor potency is about 3.6 Å for both classes of analogs. Integrated potential energy field difference calculations were also carried out using a proton probe and some of the variable heterocycles. The field calculations coupled with the QSAR studies suggest that the nitrogen 3.6 Å from Cc acts as a hydrogen bond acceptor. Two possible three-dimensional pharmacophores are proposed for effective aromatase inhibitors.
Although many compounds look similar to this compound(27469-61-0)HPLC of Formula: 27469-61-0, numerous studies have shown that this compound(SMILES:ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3), has unique advantages. If you want to know more about similar compounds, you can read my other articles.
Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics