BBP-20221 Yellow
Cc1cc(N(C)c2ncc(F)c(N3CCc4cc(C5CC5)ccc4C3)n2)n[nH]1
0.563
Platform Score
2D Structure
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-7.4
Vina (kcal/mol)
#689
Docking Rank
1
Hinge Binder
61
TPSA
378
MW
1
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-7.43
kcal/mol (molecular docking)
| Docking Rank | #689 of 1,249 |
| Consensus Score | 0.2799 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 378.46 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 3.85 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.747 |
| SA Score | 3.02 (1=easy, 10=hard) |
| CNS MPO | 3.01 / 4.0 |
| Formula | C21H23FN6 |
| Exact Mass | 378.1968 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1 |
| Source Versions | v15,v16 |
| Best Source Score | 0.6965 |
| Best Source Rank | #268 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UOILLOIIMBVLAS-UHFFFAOYSA-N |
| Filter Pass | Yes |