Table 3.
Predicted Brain Penetration Potential of ClpP-agonists as Determined by CNS-MPO.
| Name | ONC201 | ONC206 | TR-27 | TR-57 | TR-65 | TR-107 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Chemical structure |  |  |  |  |  |  | ||||||
| CNS-MPO Parameter | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score |
| LOGP | 3.05 | 0.97 | 2.83 | 1.00 | 4.10 | 0.45 | 3.06 | 0.97 | 2.32 | 1.00 | 3.13 | 0.93 |
| LOGD | 2.24 | 0.88 | 2.03 | 0.98 | 3.27 | 0.36 | 3.68 | 0.66 | 1.42 | 1.00 | 2.78 | 0.61 |
| MW | 386.50 | 0.81 | 408.45 | 0.65 | 434.97 | 0.46 | 420.90 | 0.57 | 421.93 | 0.56 | 390.87 | 0.78 |
| TPSA | 39.15 | 0.96 | 39.15 | 0.96 | 39.15 | 0.96 | 67.65 | 1.00 | 65.17 | 1.00 | 59.70 | 1.00 |
| HBD | 0 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 2.00 | 0.50 | 0.00 | 1.00 |
| PKA | 8.13 | 0.93 | 8.12 | 0.94 | 8.16 | 0.92 | 7.54 | 1.00 | 8.23 | 0.88 | 7.49 | 1.00 |
| CNS-MPO Score | 5.55/6 | 5.54/6 | 4.16/6 | 5.19/6 | 4.94/6 | 5.32/6 | ||||||
| Name | ONC201 | ONC206 | TR-27 | TR-57 | TR-65 | TR-107 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Chemical structure | | | | | | | ||||||
| CNS-MPO Parameter | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score |
| LOGP | 3.05 | 0.97 | 2.83 | 1.00 | 4.10 | 0.45 | 3.06 | 0.97 | 2.32 | 1.00 | 3.13 | 0.93 |
| LOGD | 2.24 | 0.88 | 2.03 | 0.98 | 3.27 | 0.36 | 3.68 | 0.66 | 1.42 | 1.00 | 2.78 | 0.61 |
| MW | 386.50 | 0.81 | 408.45 | 0.65 | 434.97 | 0.46 | 420.90 | 0.57 | 421.93 | 0.56 | 390.87 | 0.78 |
| TPSA | 39.15 | 0.96 | 39.15 | 0.96 | 39.15 | 0.96 | 67.65 | 1.00 | 65.17 | 1.00 | 59.70 | 1.00 |
| HBD | 0 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 2.00 | 0.50 | 0.00 | 1.00 |
| PKA | 8.13 | 0.93 | 8.12 | 0.94 | 8.16 | 0.92 | 7.54 | 1.00 | 8.23 | 0.88 | 7.49 | 1.00 |
| CNS-MPO Score | 5.55/6 | 5.54/6 | 4.16/6 | 5.19/6 | 4.94/6 | 5.32/6 | ||||||
Table 3.
Predicted Brain Penetration Potential of ClpP-agonists as Determined by CNS-MPO.
| Name | ONC201 | ONC206 | TR-27 | TR-57 | TR-65 | TR-107 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Chemical structure | | | | | | | ||||||
| CNS-MPO Parameter | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score |
| LOGP | 3.05 | 0.97 | 2.83 | 1.00 | 4.10 | 0.45 | 3.06 | 0.97 | 2.32 | 1.00 | 3.13 | 0.93 |
| LOGD | 2.24 | 0.88 | 2.03 | 0.98 | 3.27 | 0.36 | 3.68 | 0.66 | 1.42 | 1.00 | 2.78 | 0.61 |
| MW | 386.50 | 0.81 | 408.45 | 0.65 | 434.97 | 0.46 | 420.90 | 0.57 | 421.93 | 0.56 | 390.87 | 0.78 |
| TPSA | 39.15 | 0.96 | 39.15 | 0.96 | 39.15 | 0.96 | 67.65 | 1.00 | 65.17 | 1.00 | 59.70 | 1.00 |
| HBD | 0 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 2.00 | 0.50 | 0.00 | 1.00 |
| PKA | 8.13 | 0.93 | 8.12 | 0.94 | 8.16 | 0.92 | 7.54 | 1.00 | 8.23 | 0.88 | 7.49 | 1.00 |
| CNS-MPO Score | 5.55/6 | 5.54/6 | 4.16/6 | 5.19/6 | 4.94/6 | 5.32/6 | ||||||
| Name | ONC201 | ONC206 | TR-27 | TR-57 | TR-65 | TR-107 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Chemical structure | | | | | | | ||||||
| CNS-MPO Parameter | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score | Actual | Score |
| LOGP | 3.05 | 0.97 | 2.83 | 1.00 | 4.10 | 0.45 | 3.06 | 0.97 | 2.32 | 1.00 | 3.13 | 0.93 |
| LOGD | 2.24 | 0.88 | 2.03 | 0.98 | 3.27 | 0.36 | 3.68 | 0.66 | 1.42 | 1.00 | 2.78 | 0.61 |
| MW | 386.50 | 0.81 | 408.45 | 0.65 | 434.97 | 0.46 | 420.90 | 0.57 | 421.93 | 0.56 | 390.87 | 0.78 |
| TPSA | 39.15 | 0.96 | 39.15 | 0.96 | 39.15 | 0.96 | 67.65 | 1.00 | 65.17 | 1.00 | 59.70 | 1.00 |
| HBD | 0 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 0.00 | 1.00 | 2.00 | 0.50 | 0.00 | 1.00 |
| PKA | 8.13 | 0.93 | 8.12 | 0.94 | 8.16 | 0.92 | 7.54 | 1.00 | 8.23 | 0.88 | 7.49 | 1.00 |
| CNS-MPO Score | 5.55/6 | 5.54/6 | 4.16/6 | 5.19/6 | 4.94/6 | 5.32/6 | ||||||
