Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.
Compound
| ID: | CHEMBL1997051 | |
|---|---|---|
| Name: | N-[3-[5-[2-[5-[(dimethylamino)methyl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H27F2N7O2S/c1-40(2)18-19-10-11-26(43-3)25(16-19)38-31-35-13-12-24(37-31)29-28(39-32-41(29)14-15-44-32)20-6-4-7-21(17-20)36-30(42)27-22(33)8-5-9-23(27)34/h4-17H,18H2,1-3H3,(H,36,42)(H,35,37,38) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.6 |
experimental value |
| 5.730127 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 6.177894 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |