BBP-21305 Green
Cc1cc(Nc2c(C)c(F)cc(C3CCN(Cc4cn[nH]c4C)CC3)c2F)n[nH]1
0.520
Platform Score
2D Structure
C21H26F2N6 | Exact mass: 400.2187
Key Metrics
-7.7
Vina (kcal/mol)
#291
Docking Rank
1
Hinge Binder
73
TPSA
400
MW
3
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
-7.68
kcal/mol (molecular docking)
| Docking Rank | #291 of 1,249 |
| Consensus Score | 0.3205 |
| 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: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 400.48 Da |
| TPSA | 72.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.46 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.591 |
| SA Score | 3.03 (1=easy, 10=hard) |
| CNS MPO | 1.74 / 4.0 |
| Formula | C21H26F2N6 |
| Exact Mass | 400.2187 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6852 |
| Best Source Rank | #485 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ZQOZUZODBHMYNG-UHFFFAOYSA-N |
| Filter Pass | Yes |