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. 2021 Jun 22;20(9):1499–1507. doi: 10.1158/1535-7163.MCT-21-0221

Figure 1.

Figure 1. Design of TPX-0131. A, Molecular modeling of alectinib, brigatinib, and lorlatinib in the ALK active site shows that they extend into the solvent front area. TPX-0131 has a conformationally constrained, compact, macrocyclic structure, which is modeled to bind completely inside the ATP adenosine-binding site and avoid gatekeeper and solvent front regions. B, The molecular structure of TPX-0131. MW, molecular weight.

Design of TPX-0131. A, Molecular modeling of alectinib, brigatinib, and lorlatinib in the ALK active site shows that they extend into the solvent front area. TPX-0131 has a conformationally constrained, compact, macrocyclic structure, which is modeled to bind completely inside the ATP adenosine-binding site and avoid gatekeeper and solvent front regions. B, The molecular structure of TPX-0131. MW, molecular weight.