Journal ArticleDOI
The acid/base profile of agrochemicals.
TLDR
Investigation of the acid/base properties and physicochemical characteristics of three classes of compounds: fungicides, herbicides and insecticides found that the pesticides were generally smaller, possessed a neutral charge state and were more lipophilic.Abstract:
Drug-likeness has long been studied in the pursuit of finding new medicines. Similarly, in the agrochemical field there is value in exploring the properties of the chemicals involved. Patterns that emerge can potentially influence future discovery campaigns to improve the probability of commercial success. In this study we investigate the acid/base properties and physicochemical characteristics of three classes of compounds: fungicides, herbicides and insecticides. In comparison with FDA-approved drugs, it was noted that the pesticides were generally smaller, possessed a neutral charge state and were more lipophilic. The results are discussed in the light of their intended targets.read more
Citations
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Journal ArticleDOI
Physicochemical property guidelines for modern agrochemicals.
Yu Zhang,Beth A. Lorsbach,Scott Castetter,Lambert William Thomas,Jeremy Kister,Nick X. Wang,Carla J.R. Klittich,Joshua Roth,Thomas C. Sparks,Mike R Loso +9 more
TL;DR: From the analysis of modern commercial products, a new set of physicochemical property guidelines for each discipline, as well as building block class, are proposed and should significantly aid in the discovery of next-generation agrochemicals.
Journal ArticleDOI
Applications of Isosteres of Piperazine in the Design of Biologically Active Compounds: Part 1.
TL;DR: The design and application of bioisosteres of piperazine and homopiperazine that have almost exclusively been in the drug design arena are summarized.
Journal ArticleDOI
Synthesis, Biological Evaluation and In Silico Computational Studies of 7-Chloro-4-(1H-1,2,3-triazol-1-yl)quinoline Derivatives: Search for New Controlling Agents against Spodoptera frugiperda (Lepidoptera: Noctuidae) Larvae.
Doris Natalia Rosado-Solano,Mario Alberto Barón-Rodríguez,Pedro Luis Sanabria Florez,Luz Karime Luna-Parada,Carlos E. Puerto-Galvis,Carlos E. Puerto-Galvis,Andrés Felipe Zorro-González,Vladimir V. Kouznetsov,Leonor Y. Vargas-Méndez +8 more
TL;DR: The results described in this work can help to identify lead triazole structures from click chemistry for the development of insecticide and deterrent products against S. frugiperda and related insect pests.
Journal ArticleDOI
The Acid/Base Profile of a Large Food Chemical Database.
TL;DR: It was found that the food chemicals have 40.9 % of neutral compounds, which is twice as many as that found in approved drugs, and this is the first systematic acid/base profiling of food chemicals.
Dissertation
The design and synthesis of Novel AOX and cytochrome bc1 complex inhibitors which act as phytopathogenic fungicides
TL;DR: The design and synthesis of inhibitors targeting the fungal AOX, or the AOX and the cytochrome bc1 complex, represents a new class of fungicides improving crop yield outcomes and a variety of new methods were utilised to analyse the inhibitors providing IC50, KD, thermodynamic and cytotoxicity data.
References
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Journal ArticleDOI
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
Journal ArticleDOI
The strobilurin fungicides.
D. W. Bartlett,John Martin Clough,Jeremy Robert Godwin,Alison A. Hall,Mick Hamer,Bob Parr-Dobrzanski +5 more
TL;DR: This review describes in detail the properties of the strobilurin active ingredients--their synthesis, biochemical mode of action, biokinetics, fungicidal activity, yield and quality benefits, resistance risk and human and environmental safety.
Journal ArticleDOI
Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety.
TL;DR: To be successful during the lead optimization phase, drug candidate identification programs will need to adopt a holistic approach that integrates multiple parameters, many of which will have unique dependencies on both the drug target and the specific chemotype under prosecution.
Book
Principles of Weed Science
TL;DR: A comprehensive reference-cum-textbook on fundamentals and principles of weed science is presented in this paper, which includes updated information on newer approaches (ecophysiological and biological) in weed management, newer herbicides, bioherbicides, herbicide action mechanisms and transformations in plants, persistence and behaviour in soil and environment, and interaction of herbicide with other aerochemicals.
Journal ArticleDOI
The significance of acid/base properties in drug discovery
TL;DR: Considering pK(a) values in conjunction with other molecular properties is of great significance and has the potential to be used to further improve the efficiency of drug discovery.