BBP-02035 Yellow
COC1(c2cc(F)c(N(C)c3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c(F)c2)CN(C)C1
0.444
Platform Score
2D Structure
C20H22ClF2N7O | Exact mass: 449.1542
Key Metrics
-6.6
Vina (kcal/mol)
#2908
Docking Rank
1
Hinge Binder
82
TPSA
450
MW
2
HBD
3.7
SlogP
Display Controls
PLK4 Docking Result
-6.55
kcal/mol (molecular docking)
| Docking Rank | #2908 of 1,249 |
| Consensus Score | 0.1361 |
| 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 | 449.89 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.74 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.593 |
| SA Score | 3.41 (1=easy, 10=hard) |
| CNS MPO | 1.96 / 4.0 |
| Formula | C20H22ClF2N7O |
| Exact Mass | 449.1542 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.8612 |
| Best Source Rank | #181 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | YFMJZHSNOWWNRS-UHFFFAOYSA-N |
| Filter Pass | Yes |