Synthetic Route Scouting: Key Principles are as Follows:-

1. Objective

  • Identify feasible synthetic pathways for target molecules (APIs, intermediates, fine chemicals).

  • Ensure freedom to operate (non-infringing vs. existing IP).

  • Balance efficiency, robustness, safety, and cost-effectiveness.

2. Strategic Considerations

  • Novelty & Non-infringement

    • Conduct patent landscape analysis to avoid IP conflicts.

    • Use orthogonal disconnections and alternative reagents/catalysts.

    • Introduce green chemistry principles to differentiate.

  • Speed & Dependability

    • Employ retrosynthetic analysis with digital/AI tools.

    • Prioritize shorter step counts with higher atom economy.

    • Select robust reactions with high yields, tolerance to impurities.

  • Cost-effectiveness

    • Minimize expensive catalysts/reagents.

    • Explore commodity chemicals as starting materials.

    • Focus on scalability and ease of purification (crystallization > chromatography).

3. Approaches in Route Scouting

  • Parallel Route Evaluation: Multiple synthetic ideas tested at bench scale.

  • Computational Route Planning: AI-driven retrosynthesis (Chematica, ASKCOS, Synthia).

  • Biocatalysis Integration: Enzymatic steps for selectivity and greener operations.

  • Flow Chemistry: For hazardous or scale-sensitive transformations.

  • One-pot / Cascade Reactions: Reduce isolation and purification costs.

4. Evaluation Criteria for Route Selection

  • Patent safety (freedom to operate).

  • Step economy (number of steps, convergence).

  • Yield & robustness.

  • Environmental impact (E-factor, solvent selection).

  • Raw material availability & cost.

  • Scalability and process safety.

5. Deliverables from Route Scouting

  • Comparative route matrix: Pros/cons of each approach.

  • Risk assessment (technical, safety, IP).

  • Recommended “best-fit” route for scale-up.

  • Backup routes to de-risk supply chain or IP issues.