BBP-19545 Yellow
Cc1cc(Nc2ncc(F)c(N3CCc4cc(F)cc(F)c4C3)n2)n[nH]1
0.528
Platform Score
2D Structure
C17H15F3N6 | Exact mass: 360.131
Key Metrics
-7.4
Vina (kcal/mol)
#795
Docking Rank
1
Hinge Binder
70
TPSA
360
MW
2
HBD
3.2
SlogP
Display Controls
PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
| Docking Rank | #795 of 1,249 |
| Consensus Score | 0.2719 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 360.34 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.23 |
| Fsp3 | 0.235 |
| Rotatable Bonds | 3 |
| Rings | 4 (3 aromatic) |
| QED | 0.750 |
| SA Score | 2.82 (1=easy, 10=hard) |
| CNS MPO | 3.01 / 4.0 |
| Formula | C17H15F3N6 |
| Exact Mass | 360.131 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6679 |
| Best Source Rank | #431 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QTZDQRYQKTVEQI-UHFFFAOYSA-N |
| Filter Pass | Yes |