BBP-20552 Yellow
Cc1cc(Nc2c(Cl)cnc(C3CCN(Cc4ncc(F)o4)CC3)c2C)n[nH]1
0.423
Platform Score
2D Structure
C19H22ClFN6O | Exact mass: 404.1528
Key Metrics
-6.2
Vina (kcal/mol)
#3127
Docking Rank
1
Hinge Binder
83
TPSA
405
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.18
kcal/mol (molecular docking)
| Docking Rank | #3127 of 1,249 |
| Consensus Score | 0.0758 |
| 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 | 404.88 Da |
| TPSA | 82.9 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.33 |
| Fsp3 | 0.421 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.658 |
| SA Score | 3.18 (1=easy, 10=hard) |
| CNS MPO | 1.98 / 4.0 |
| Formula | C19H22ClFN6O |
| Exact Mass | 404.1528 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6493 |
| Best Source Rank | #646 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ALSDASUUZJQTSQ-UHFFFAOYSA-N |
| Filter Pass | Yes |