BBP-22648 Yellow
Cc1cc(Nc2nc(C3CC3)cc(-c3nc(N(C)C)ncc3F)c2C)n[nH]1
0.503
Platform Score
2D Structure
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-7.4
Vina (kcal/mol)
#843
Docking Rank
1
Hinge Binder
83
TPSA
367
MW
2
HBD
3.7
SlogP
Display Controls
PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
| Docking Rank | #843 of 1,249 |
| Consensus Score | 0.2687 |
| 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 0.7 (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 | 367.43 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.71 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.715 |
| SA Score | 3.05 (1=easy, 10=hard) |
| CNS MPO | 2.56 / 4.0 |
| Formula | C19H22FN7 |
| Exact Mass | 367.1921 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CC3)C2)CC1 |
| Source Versions | v18 |
| Best Source Score | 0.7712 |
| Best Source Rank | #126 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NRUWJBFLDNHEII-UHFFFAOYSA-N |
| Filter Pass | Yes |