BBP-21696 Yellow
Cc1cc(Nc2nccc(N3CCC(Nc4ccc(F)c(F)c4)C3)n2)n[nH]1
0.450
Platform Score
2D Structure
C18H19F2N7 | Exact mass: 371.167
Key Metrics
-6.9
Vina (kcal/mol)
#2217
Docking Rank
1
Hinge Binder
82
TPSA
371
MW
3
HBD
3.2
SlogP
Display Controls
PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
| Docking Rank | #2217 of 1,249 |
| Consensus Score | 0.1951 |
| 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 | 371.40 Da |
| TPSA | 81.8 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 3.22 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.639 |
| SA Score | 3.03 (1=easy, 10=hard) |
| CNS MPO | 2.45 / 4.0 |
| Formula | C18H19F2N7 |
| Exact Mass | 371.167 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6185 |
| Best Source Rank | #907 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GTPHFMFBSXMDRU-UHFFFAOYSA-N |
| Filter Pass | Yes |