To simulate the in vivo effect of the novel structures, a previously published QSP model was used. This model captures tumor-cell dynamics in mice syngeneic models with the A 2A R inhibitor, AZD4635, alone and in combination with an anti-PD-L1 specific antibody. Here, we replaced the AZD4635 PK and A 2A R binding with the predicted PK of our generated molecules to evaluate the effect of different reinforcement scenarios. As the QSP model was developed with mice models, the predicted human Cl and VDSS parameters were scaled using allometric scaling according to the equation given below, assuming an allometric exponent of 0.65 for CL 31 and 0.95 for VDSS. Using Equation 1 to scale the parameters.