An article Fragment based drug design and diversity-oriented synthesis of carboxylic acid isosteres WOS:000595171400002 published article about PK(A) VALUES; BIOLOGICAL EVALUATION; PREDICTION in [Ferri, Martina; Alunno, Manuel; Mammoli, Andrea; Carotti, Andrea; Sardella, Roccaldo; Macchiarulo, Antonio; Camaioni, Emidio] Univ Perugia, Dept Pharmaceut Sci, Via Liceo 1, I-06123 Perugia, Italy; [Greco, Francesco Antonio; Liscio, Paride] TES Pharma, Via P Togliatti 22bis, I-06073 Terrioli, Corciano, Italy; [Saluti, Giorgio] Ist Zooprofilatt Sperimentale Umbria & Marche, Via G Salvemini 1, I-06126 Perugia, Italy in 2020.0, Cited 29.0. Formula: C8H8O2. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7
The medicinal chemist toolbox is plenty of (bio)isosteres when looking for a carboxylic acid replacement. However, systematic assessment of acid surrogates is often time consuming and expensive, while prediction of both physicochemical properties (logP and logD) as well as acidity would be desirable at early discovery stages for a better analog design. Herein in this work, to enable decision making on a project, we have synthesized by employing a Diversity-Oriented Synthetic (DOS) methodology, a small library of molecular fragments endowed with acidic properties. By combining in-silico and experimental methodologies these compounds were chemically characterized and, particularly, with the aim to know their physicochemical properties, the aqueous ionization constants (pKa), partition coefficients logD and logP of each fragment was firstly estimated by using molecular modeling studies and then validated by experimental determinations. A face to face comparison between data and the corresponding carboxylic acid might help medicinal chemists in finding the best replacement to be used. Finally, in the framework of Fragment Based Drug Design (FBDD) the small library of fragments obtained with our approach showed good versatility both in synthetic and physico-chemical properties.
Formula: C8H8O2. Welcome to talk about 99-04-7, If you have any questions, you can contact Ferri, M; Alunno, M; Greco, FA; Mammoli, A; Saluti, G; Carotti, A; Sardella, R; Macchiarulo, A; Camaioni, E; Liscio, P or send Email.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com