BBP-25854 Yellow
Cc1cc(Nc2nc(N3CC4CC4C3)nc(-c3cn(C)nc3C)c2C2CC2)n[nH]1
0.431
Platform Score
2D Structure
C21H26N8 | Exact mass: 390.228
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
390
MW
2
HBD
3.3
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 390.50 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.29 |
| Fsp3 | 0.524 |
| Rotatable Bonds | 5 |
| Rings | 6 (3 aromatic) |
| QED | 0.695 |
| SA Score | 3.87 (1=easy, 10=hard) |
| CNS MPO | 2.54 / 4.0 |
| Formula | C21H26N8 |
| Exact Mass | 390.228 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(C3CC4CC4C3)CC(C3CCCC3)C2C2CC2)C1 |
| Source Versions | v32 |
| Best Source Score | 0.7006 |
| Best Source Rank | #909 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | IATXVVPZAMNAPV-UHFFFAOYSA-N |
| Filter Pass | Yes |
| Filter Notes | rings=6,max_ring=6 |