BBP-18276 Yellow
Cc1cc(Nc2cc(OC3CCN(Cc4cccc(F)c4F)CC3)n(C)n2)n[nH]1
0.536
Platform Score
2D Structure
C20H24F2N6O | Exact mass: 402.198
Key Metrics
-6.6
Vina (kcal/mol)
#2792
Docking Rank
1
Hinge Binder
71
TPSA
402
MW
2
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
-6.64
kcal/mol (molecular docking)
| Docking Rank | #2792 of 1,249 |
| Consensus Score | 0.1510 |
| 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 | Negative |
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 402.45 Da |
| TPSA | 71.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.52 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.660 |
| SA Score | 2.88 (1=easy, 10=hard) |
| CNS MPO | 2.55 / 4.0 |
| Formula | C20H24F2N6O |
| Exact Mass | 402.198 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(CC3CCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v13,v14 |
| Best Source Score | 0.6549 |
| Best Source Rank | #50 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GESFBGYATXBEFN-UHFFFAOYSA-N |
| Filter Pass | Yes |