BBP-22000 Yellow
Cc1cc(Nc2cc(C3CC3)nc(N(C)c3cc(C(F)(F)F)ccn3)n2)n[nH]1
0.430
Platform Score
2D Structure
C18H18F3N7 | Exact mass: 389.1576
Key Metrics
-7.0
Vina (kcal/mol)
#1838
Docking Rank
1
Hinge Binder
83
TPSA
389
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
| Docking Rank | #1838 of 1,249 |
| Consensus Score | 0.2160 |
| 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 | 389.38 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.31 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.677 |
| SA Score | 3.03 (1=easy, 10=hard) |
| CNS MPO | 2.10 / 4.0 |
| Formula | C18H18F3N7 |
| Exact Mass | 389.1576 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.7308 |
| Best Source Rank | #308 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | WTBSKEGIAOSJET-UHFFFAOYSA-N |
| Filter Pass | Yes |