BBP-21636 Green
CNC(=O)c1ccc(N2CCCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)C2)c(F)c1
0.452
Platform Score
2D Structure
C23H27FN6O | Exact mass: 422.223
Key Metrics
-7.7
Vina (kcal/mol)
#251
Docking Rank
1
Hinge Binder
86
TPSA
423
MW
3
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-7.72
kcal/mol (molecular docking)
| Docking Rank | #251 of 1,249 |
| Consensus Score | 0.3272 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 422.51 Da |
| TPSA | 85.9 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.05 |
| Fsp3 | 0.348 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.578 |
| SA Score | 3.16 (1=easy, 10=hard) |
| CNS MPO | 1.62 / 4.0 |
| Formula | C23H27FN6O |
| Exact Mass | 422.223 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6299 |
| Best Source Rank | #844 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CDCJGINHFXFXTO-UHFFFAOYSA-N |
| Filter Pass | Yes |