BBP-22029 Yellow
Cc1cc(Nc2cc(C3CCN(C)C(=O)C3)nc(N(C)c3ccc(F)cc3F)c2)n[nH]1
0.558
Platform Score
2D Structure
C22H24F2N6O | Exact mass: 426.198
Key Metrics
-7.2
Vina (kcal/mol)
#1284
Docking Rank
1
Hinge Binder
77
TPSA
426
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
| Docking Rank | #1284 of 1,249 |
| Consensus Score | 0.2445 |
| 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 | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 426.47 Da |
| TPSA | 77.2 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.24 |
| Fsp3 | 0.318 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.638 |
| SA Score | 3.51 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C22H24F2N6O |
| Exact Mass | 426.198 |
Classification
| Scaffold (Murcko) | CC1CCCC(C2CC(CC3CCCCC3)CC(CC3CCCC3)C2)C1 |
| Source Versions | v17 |
| Best Source Score | 0.7258 |
| Best Source Rank | #349 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | WRVAWUQOJCCWOI-UHFFFAOYSA-N |
| Filter Pass | Yes |