The OTAVA Covalent Inhibitors Library is a meticulously curated collection of small-molecule covalent inhibitors, each designed to form stable, often irreversible, bonds with target proteins. These compounds feature nucleophile-sensitive functional groups that enable precise and selective inhibition, making them powerful tools in modern drug discovery.

Covalent inhibitors are widely recognized for their enhanced potency, prolonged target engagement, and unique therapeutic advantages, particularly in oncology, infectious diseases, neurodegenerative disorders, and enzyme-related conditions. By forming covalent interactions with critical amino acid residues such as cysteine, serine, lysine, and histidine, these compounds provide long-lasting inhibition that can overcome resistance mechanisms and improve drug efficacy.

Key Features of OTAVA’s Covalent Inhibitors Library

✔ Diverse Electrophilic Warheads – Carefully selected to include acrylamides, haloketones, sulfonate esters, chloroacetamides, sulfonyl fluorides, nitriles, and boronic acids, all optimized for selective covalent interactions with nucleophilic residues in target proteins.

✔ Balanced Reactivity for Optimal Selectivity – The library prioritizes moderate electrophilic reactivity, ensuring effective covalent binding while minimizing off-target modifications and toxicity risks.

✔ Optimized for Drug-Like Properties – Compounds in this collection are filtered based on Lipinski’s Rule of Five and other medicinal chemistry guidelines to enhance bioavailability, solubility, and metabolic stability.

✔ Broad Chemical Diversity – Our selection covers a wide range of scaffolds, maximizing chemical space exploration while eliminating redundant or non-drug-like molecules.

✔ Structure-Based & Fragment-Based Design – The library includes covalent fragments ideal for fragment-based lead discovery and structure-guided optimization, allowing researchers to develop highly potent and selective lead compounds.

Applications in Drug Discovery

✔ Expand Beyond Known Compounds – Discover novel, IP-friendly structures within CHEMRIYA™, OTAVA’s proprietary chemical space, for innovative drug development.

✔ Accelerate Lead Identification & Optimization – Leverage a diverse set of pre-screened, target-focused covalent inhibitors to streamline hit-to-lead processes.

✔ Rapid Synthesis & Delivery – Any selected compound can be synthesized and delivered within 4-8 weeks, ensuring fast integration into your research pipeline.

Screening Methodologies for Covalent Inhibitors

To fully leverage OTAVA’s Covalent Inhibitors Library, researchers can apply cutting-edge screening methodologies to identify, validate, and optimize covalent drug candidates. Our library is compatible with a range of advanced screening techniques:

✔ High-Throughput Screening – Efficiently screen thousands of covalent inhibitors in biochemical assays to identify potent hits with strong and selective target engagement.

✔ Activity-Based Protein Profiling – Use covalent probe labeling combined with mass spectrometry-based proteomics to confirm direct target interaction in live cells, ensuring on-target engagement and minimal off-target activity.

✔ Mass Spectrometry-Based Assays – Characterize covalent binding efficiency and site specificity using time-resolved mass spectrometry, enabling precise identification of the modified residue.

✔ Surface Plasmon Resonance & Biolayer Interferometry – Measure binding kinetics, residence time, and covalent adduct formation to optimize inhibitor selectivity and efficacy.

✔ X-ray Crystallography & Cryo-EM – Obtain high-resolution structural data to confirm covalent bond formation and refine lead optimization strategies.

✔ Cell-Based Functional Assays – Validate the biological activity of selected covalent inhibitors using western blot, ELISA, and phenotypic screening to assess target inhibition in a cellular environment.

✔ Computational Screening & Covalent Docking – Utilize in silico methods such as Schrödinger CovDock, AutoDock, and AI-driven modeling to predict reactivity, binding orientation, and metabolic stability.

By combining OTAVA’s Covalent Inhibitors Library with these state-of-the-art screening methodologies, researchers can rapidly identify highly potent, selective, and drug-like covalent inhibitors, accelerating the discovery of breakthrough therapeutics.

Why Choose OTAVA’s Covalent Inhibitors Library?

With our extensive expertise in medicinal chemistry and drug discovery, we provide a high-quality, well-characterized collection that supports cutting-edge research. Whether you are targeting cancer, viral enzymes, neurodegenerative pathways, or immune system regulators, our library offers the selectivity, potency, and diversity needed to advance your project.

Contact us today to learn more or discuss custom screening solutions tailored to your research needs.

 

 

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