BBP-21029 Yellow
CCn1cc(F)c(N2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)c3)C2)nc1=O
0.515
Platform Score
2D Structure
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-7.3
Vina (kcal/mol)
#1011
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
| Docking Rank | #1011 of 1,249 |
| Consensus Score | 0.2590 |
| 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 | 414.46 Da |
| TPSA | 78.8 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.62 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.667 |
| SA Score | 3.50 (1=easy, 10=hard) |
| CNS MPO | 2.32 / 4.0 |
| Formula | C21H24F2N6O |
| Exact Mass | 414.198 |
Classification
| Scaffold (Murcko) | CC1CCCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.7288 |
| Best Source Rank | #163 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OCAHAVFTUFWVQA-UHFFFAOYSA-N |
| Filter Pass | Yes |