BBP-26811 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)ncc2C2CCN(C)CC2)n[nH]1
0.544
Platform Score
2D Structure
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
-7.3
Vina (kcal/mol)
#938
Docking Rank
1
Hinge Binder
73
TPSA
431
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
| Docking Rank | #938 of 1,249 |
| Consensus Score | 0.2623 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 431.47 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.25 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.629 |
| SA Score | 3.07 (1=easy, 10=hard) |
| CNS MPO | 1.95 / 4.0 |
| Formula | C21H24F3N7 |
| Exact Mass | 431.2045 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCCC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7980 |
| Best Source Rank | #24 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OKEPQGFDZVZADJ-UHFFFAOYSA-N |
| Filter Pass | Yes |