BBP-08305 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCCCN4)cc3F)ncc2F)n[nH]1
0.430
Platform Score
2D Structure
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.0
Vina (kcal/mol)
#2064
Docking Rank
1
Hinge Binder
82
TPSA
417
MW
3
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
| Docking Rank | #2064 of 1,249 |
| Consensus Score | 0.2020 |
| 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 | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 417.44 Da |
| TPSA | 81.8 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 4.25 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.576 |
| SA Score | 3.59 (1=easy, 10=hard) |
| CNS MPO | 1.61 / 4.0 |
| Formula | C20H22F3N7 |
| Exact Mass | 417.1889 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v22 |
| Best Source Score | 0.8483 |
| Best Source Rank | #768 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GXTKLRWORPUYAL-UHFFFAOYSA-N |
| Filter Pass | Yes |