Physicochemical properties of clinically approved PPI modulators. Shown are the PPI target, method of discovery, i.e. derived from natural products or synthetic, molecular weight (MW), partition coefficient (clog P), topological polar surface area (TPSA), number of hydrogen bond donors (#HBD), number of hydrogen bond acceptors (#HBA), number of rotatable bonds (#RB), number of rings (#ring), number of carbons (#C), number of heteroatoms (#Het), and number of heavy atoms (#HA).
| PPI drug | Target | Method | MW (Da) | clog P | TPSA (Å2) | #HBD | #HBA | #RB | #ring | #C | #Het | #HA |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Avatrombopag
|
MPL/TPO | Synthetic | 649.7 | 4.13 | 158 | 2 | 10 | 7 | 6 | 29 | 13 | 42 |
Cabazitaxel
|
Microtubule | Natural | 835.9 | 5.44 | 202 | 3 | 14 | 15 | 5 | 45 | 15 | 60 |
Colchicine
|
Microtubule | Natural | 399.4 | 1.20 | 83 | 1 | 6 | 5 | 3 | 22 | 7 | 29 |
Dimethyl fumarate
|
KEAP1/NRF2 | Synthetic | 144.1 | 0.78 | 52.6 | 0 | 4 | 4 | 0 | 6 | 4 | 10 |
Docetaxel
|
Microtubule | Synthetic | 807.9 | 4.08 | 224 | 5 | 14 | 13 | 5 | 43 | 15 | 58 |
Eltrombopag
|
MPL/TPO | Synthetic | 442.5 | 5.25 | 115 | 3 | 7 | 5 | 4 | 25 | 8 | 33 |
Eribulin mesylate
|
Microtubule | Natural | 826 | 1.24 | 209 | 3 | 15 | 4 | 8 | 41 | 16 | 57 |
Everolimus
|
FKBP12/MTOR | Natural | 958.2 | 7.10 | 205 | 3 | 14 | 9 | 2 | 53 | 15 | 68 |
Levetiracetam
|
CACNA1B | Synthetic | 170.2 | −0.34 | 63.4 | 1 | 2 | 3 | 1 | 8 | 4 | 12 |
Lifitegrast
|
ITGAL/ICAM1 | Synthetic | 615.5 | 2.28 | 142 | 2 | 7 | 7 | 5 | 29 | 12 | 41 |
Lusutrombopag
|
MPL/TPO | Synthetic | 591.5 | 7.92 | 126 | 2 | 7 | 13 | 3 | 29 | 10 | 39 |
Maraviroc
|
CCR5/gp120 | Synthetic | 513.7 | 3.26 | 63 | 1 | 6 | 8 | 6 | 29 | 8 | 37 |
Paclitaxel
|
Microtubule | Natural | 853.3 | 4.73 | 221 | 4 | 14 | 14 | 9 | 47 | 15 | 62 |
Pimecrolimus
|
FKBP12/CNA/CNB | Natural | 810.4 | 7.10 | 158 | 2 | 11 | 6 | 3 | 43 | 13 | 56 |
Plerixafor
|
CXCR4/CXCL12 | Synthetic | 502.8 | −0.25 | 79 | 6 | 8 | 4 | 3 | 28 | 8 | 36 |
Romidepsin
|
HDAC | Natural | 540.7 | 3.44 | 193 | 4 | 8 | 2 | 2 | 24 | 12 | 36 |
Selinexor
|
CRM1/tumour suppressor proteins | Synthetic | 443.3 | 2.68 | 97.6 | 2 | 12 | 5 | 3 | 17 | 14 | 31 |
Rapamycin (sirolimus)
|
FKBP12/MTOR | Natural | 914.2 | 7.04 | 195 | 3 | 13 | 6 | 3 | 51 | 14 | 65 |
Tacrolimus
|
FKBP12/CNA/CNB | Natural | 804.0 | 5.78 | 178 | 3 | 12 | 7 | 4 | 44 | 13 | 57 |
Tafamidis
|
TTR tetramer | Synthetic | 308.1 | 5.00 | 63 | 1 | 4 | 2 | 3 | 14 | 6 | 20 |
Temsirolimus
|
FKBP12/MTOR | Natural | 1030.3 | 7.46 | 242 | 4 | 16 | 11 | 3 | 14 | 17 | 73 |
Tirofiban
|
FGG/ITGA2B/ITGB3 | Natural | 440.6 | 2.00 | 113 | 3 | 7 | 14 | 2 | 22 | 8 | 30 |
Venetoclax
|
BCL2/BAX | Synthetic | 868.4 | 10.31 | 183 | 3 | 11 | 12 | 8 | 45 | 17 | 61 |
Vinblastine
|
Microtubule | Natural | 811.0 | 5.23 | 150 | 3 | 12 | 10 | 9 | 46 | 13 | 59 |
Vorinostat
|
HDAC | Synthetic | 264.3 | 0.99 | 78 | 3 | 3 | 8 | 1 | 14 | 5 | 19 |