BBP-23893 Yellow
CN(c1ncc(C2CC2)c(Nc2cc(N3CCOCC3)[nH]n2)n1)c1cc(F)c(F)cc1F
0.353
Platform Score
2D Structure
C21H22F3N7O | Exact mass: 445.1838
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
445
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 | 445.45 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.84 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.558 |
| SA Score | 3.26 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C21H22F3N7O |
| Exact Mass | 445.1838 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CC3)C(CC3CCC(C4CCCCC4)C3)C2)CC1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #549 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AZKYUWDAKDWSPE-UHFFFAOYSA-N |
| Filter Pass | Yes |