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Macrocyclic Chemistry


What Are Macrocyclic Compounds?

Macrocyclic Chemistry

Macrocycles are a class of organic compounds having a ring structure of at least 12 ring atoms. These compounds are characterized by their cyclic structures and the presence of large strained loops, which often play important roles in biological and chemical systems. Examples of macrocyclic compounds include porphyrins, calixarenes, crown ethers, and cyclodextrins, etc. They show amazing potential in medicinal chemistry, coordination chemistry, supramolecular chemistry, catalysis, sensing, nanotechnology and many other fields.

What We Do in Macrocyclic Chemistry

Relying on powerful computational chemistry capabilities and automated synthesis platforms, Alfa Chemistry is committed to providing you with macrocyclic compound solutions by developing simple, green and efficient synthetic methods.

  • Design of Macrocyclic Compounds

Our chemist team has rich theoretical knowledge and synthetic experience in the synthesis of macrocyclic compounds, which is sufficient to design and develop efficient synthetic routes for you. The synthetic methods and strategies we have mastered include:

  • Cyclization reactions
    These reactions involve the formation of new bonds between two distant atoms in a molecule, resulting in ring closure. Several strategies are available for cyclization, including multicomponent cyclization, rearrangement cyclization, cascade cyclization, and metal-catalyzed cyclization.
  • Ring expansion reactions
    Ring expansion reactions involve the conversion of a cyclic molecule into a larger cyclic molecule. Specific synthetic strategies include rearrangement ring expansion, ring strain-based ring expansion, cycloaddition ring expansion, and free radical migration-based ring expansion.

Fragmentation-type ring expansion reactionsFragmentation-type ring expansion reactions [1]

  • Molecular modeling
    Computational methods such as molecular docking and molecular dynamics simulation can be used to design macrocyclic compounds with specific properties. These methods can be used to predict the binding affinity of macrocycles to specific targets, leading to the rational design of macrocycles with improved properties.
  • Virtual screening
    Virtual screening and computational methods can be used to identify potential macrocyclic compounds from large chemical structure databases.
  • Design of Macrocyclic Compound Libraries

The macrocyclic compound library can be used in the research related to the development of macrocyclic drugs. In addition to combinatorial library design capabilities, our algorithmic strategies for synthesizing macrocycle libraries include:

  • Build/Couple/Pair
  • Advanced Build/Couple/Pair
  • Initiate/Propagate/Terminate
  • Fragment-Based Domain Shuffling
  • Two-Directional Synthesis
  • Successive Ring Expansion

A bidirectional strategy for generating macrocycle compoundsA bidirectional strategy for generating macrocycle compounds [2]

  • Automated Synthesis of Macrocycles

Combined with our automated synthesis platform, Alfa Chemistry is capable of efficient high-throughput parallel synthesis. Our synthetic platform covers the common types of macrocycle synthesis reactions mentioned above, from cyclization to ring expansion reactions.

Choose Alfa Chemistry

At Alfa Chemistry, our macrocycle chemistry solutions are designed to support your macrocycle synthesis, macrocycle drug discovery, and macrocycle compound library development. Experienced synthetic chemists and 7×24-hour automated synthesis workstations provide a strong guarantee for our high-quality, standardized and efficient delivery of projects. To get started with our services, or to discuss our capabilities with a member of our expert team, contact us today.


  • Donald J R, et al. Chemistry-A European Journal, 2017, 23, 8780-8799.
  • Kim T. Mortensen, et al. Chem. Rev., 2019, 119, 17, 10288-10317.
  • Dan Sindhikara, et al. J. Med. Chem., 2020, 63, 20, 12100-12115.

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