Combining Theoretical and Data-Driven Approaches To Predict Drug Substance Hydrate Formation was written by Tilbury, Carl J.;Chen, Jie;Mattei, Alessandra;Chen, Shuang;Sheikh, Ahmad Y.. And the article was included in Crystal Growth & Design in 2018.HPLC of Formula: 53902-12-8 This article mentions the following:
Hydrates represent a very significant fraction of pharmaceutical mol. crystals and can be leveraged to simplify downstream processing for formulations such as wet granulation and hot-melt extrusion. In silico methods to predict hydrate formation can guide exptl. screening and evaluate residual risk of selected forms. Both solution mixing thermodn. and relative propensities of hydrogen bond formation can be used for virtual screening. Our study assessed these techniques for a previously studied set of relatively simple drug compounds (average mol. weight 300) and a new set of more complex AbbVie-pipeline compounds (average mol. weight 550). Although solution thermodn. have been shown to successfully discriminate hydrate formation for the set of smaller drug mols., this technique did not provide successful screening for the more complex set of AbbVie compounds tested. A single-differential hydrogen bond propensity (SD-HBP) score, which accounts for only the strongest donor-acceptor pairing in both anhydrate and hydrate forms, also provides little utility. We therefore developed a multi-differential hydrogen bond propensity (MD-HBP) score that considers the competitive effect of multiple donor-acceptor interactions in each form. Addnl., the MD-HBP score utilizes COSMO-RS theory to predict solid-state conformations, to strengthen the data-driven anal. of the solid-state and ensure more accurate description of possible hydrogen bond networks in anhydrate and hydrate solid forms. This quant. MD-HBP score performed well at differentiating between hydrate-forming and non-hydrate-forming compounds for both sets of compounds; thus, it can be applied more broadly in solid form development. In the experiment, the researchers used many compounds, for example, 2-(3-(3,4-Dimethoxyphenyl)acrylamido)benzoic acid (cas: 53902-12-8HPLC of Formula: 53902-12-8).
2-(3-(3,4-Dimethoxyphenyl)acrylamido)benzoic acid (cas: 53902-12-8) belongs to amides. Compared to amines, amides are very weak bases and do not have clearly defined acid–base properties in water. On the other hand, amides are much stronger bases than esters, aldehydes, and ketones. Ionic, or saltlike, amides are strongly alkaline compounds ordinarily made by treating ammonia, an amine, or a covalent amide with a reactive metal such as sodium.HPLC of Formula: 53902-12-8
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics