BBP-21666 Yellow
Cc1cc(Nc2cccc(C3CC3NCc3ncc(F)cc3F)c2)n[nH]1
0.544
Platform Score
2D Structure
C19H19F2N5 | Exact mass: 355.1609
Key Metrics
-6.7
Vina (kcal/mol)
#2631
Docking Rank
1
Hinge Binder
66
TPSA
355
MW
3
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
| Docking Rank | #2631 of 1,249 |
| Consensus Score | 0.1680 |
| 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 | 355.39 Da |
| TPSA | 65.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 3.78 |
| Fsp3 | 0.263 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.630 |
| SA Score | 3.43 (1=easy, 10=hard) |
| CNS MPO | 2.46 / 4.0 |
| Formula | C19H19F2N5 |
| Exact Mass | 355.1609 |
Classification
| Scaffold (Murcko) | C1CCC(CCC2CC2C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6244 |
| Best Source Rank | #877 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SIPCHSXHONAPOQ-UHFFFAOYSA-N |
| Filter Pass | Yes |