Donne-Op den Kelder, G. M. published the artcileQSAR studies on mifentidine and related compounds, Synthetic Route of 13682-33-2, the publication is Quantitative Structure-Activity Relationships (1988), 7(2), 60-71, database is CAplus.
The MNDO semiempirical SCF-MO method was used to calculate charge distributions of a series of histamine H2-receptor antagonists. The investigated compounds concerned mifentidine analogs, RC6H4N:CHNHR1-4, (R = heterocyclics; R1 = Me, Et, iso-Pr, Pr). A correlation was found between H2-antagonistic activity as determined by inhibition of specific [3H]-tiotidine binding to the H2 receptors of a guinea pig cortex preparation, and the net at. charges of 2 of the atoms in the heterocycle. The binding capacity of the ligand mol. to the receptor was enhanced when the electronic population of atom and the pos. charge on the proton were higher. Assuming that the difference between both charges might effectively serve as a valuable substitute for the H bond-forming capacity of the X-H group, the conclusion can be drawn that this property of the heterocycle plays an important role in the interaction process of the ligand with its H2-receptor. The obtained regression equation(s) suggest that the monocation (formamidine moiety protonated) is the species related to pharmacol. activity.
Quantitative Structure-Activity Relationships published new progress about 13682-33-2. 13682-33-2 belongs to imidazoles-derivatives, auxiliary class Imidazole,Amine,Benzene, name is 4-(1H-Imidazol-2-yl)aniline, and the molecular formula is C9H9N3, Synthetic Route of 13682-33-2.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem