3D pharmacophore model for insect repellent activity and discovery of new repellent candidates was written by Bhattacharjee, Apurba K.;Dheranetra, Watanaporn;Nichols, Daniel A.;Gupta, Raj K.. And the article was included in QSAR & Combinatorial Science in 2005.Application of 115-84-4 The following contents are mentioned in the article:
To better understand the mechanism of insect repellency and to identify new repellent candidates, we performed a three-dimensional quant. structure-activity (QSAR) study and developed a pharmacophore model for potent repellent activity from a set of eleven known diverse insect repellent compounds by using the CATALYST 3D-QSAR methodol. The protection time for repellent activity of the compounds was taken from an earlier published study. The pharmacophore was found to have three hydrophobic sites (two aliphatic and one aromatic) and a hydrogen-bond acceptor site in specific locations in the three dimensional geometry of the mols. that are critical for potent repellent activity. The pharmacophore showed an excellent correlation (correlation = 0.9) between the exptl. protection time afforded by the compounds in the training set and their predicted protection time. The validity of the pharmacophore model goes beyond the list in the training set and is found to map well on a variety of other insect repellents. By mapping this model on one of the more potent analog we have generated a three-dimensional shape based template which allowed a search of our inhouse compound database and discover four new potential insect repellent candidates. This study involved multiple reactions and reactants, such as 2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4Application of 115-84-4).
2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Secondary alcohols are easily oxidized without breaking carbon-carbon bonds only as far as the ketone stage. No further oxidation is seen except under very stringent conditions.Application of 115-84-4
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts