BBP-29131 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CN(C)CCO4)cc3F)cnc2C2CC2)n[nH]1
0.416
Platform Score
2D Structure
C23H27F2N7O | Exact mass: 455.2245
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
456
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 0.8 (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 | 455.51 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.18 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.577 |
| SA Score | 3.80 (1=easy, 10=hard) |
| CNS MPO | 1.70 / 4.0 |
| Formula | C23H27F2N7O |
| Exact Mass | 455.2245 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CCC(C4CC4)C(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v36 |
| Best Source Score | 0.7456 |
| Best Source Rank | #903 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GTDWSRCAIOTEAY-UHFFFAOYSA-N |
| Filter Pass | Yes |