BBP-06113 Yellow
Cc1nc(Nc2cc(C)[nH]n2)nc(N(C)c2c(F)cc(C3CCN(C)CC3)cc2F)n1
0.494
Platform Score
2D Structure
C21H26F2N8 | Exact mass: 428.2248
Key Metrics
-7.1
Vina (kcal/mol)
#1586
Docking Rank
1
Hinge Binder
86
TPSA
428
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
| Docking Rank | #1586 of 1,249 |
| Consensus Score | 0.2293 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-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 | 428.49 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.81 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.639 |
| SA Score | 3.06 (1=easy, 10=hard) |
| CNS MPO | 2.03 / 4.0 |
| Formula | C21H26F2N8 |
| Exact Mass | 428.2248 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v20 |
| Best Source Score | 0.8460 |
| Best Source Rank | #94 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NLUBVUINAHSRKJ-UHFFFAOYSA-N |
| Filter Pass | Yes |