BBP-21294 Yellow
Cc1cc(Nc2cc(C3CCN(Cc4n[nH]c(C)c4F)CC3)cc(F)c2F)n[nH]1
0.507
Platform Score
2D Structure
C20H23F3N6 | Exact mass: 404.1936
Key Metrics
-7.3
Vina (kcal/mol)
#1110
Docking Rank
1
Hinge Binder
73
TPSA
404
MW
3
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
| Docking Rank | #1110 of 1,249 |
| Consensus Score | 0.2536 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 404.44 Da |
| TPSA | 72.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.29 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.593 |
| SA Score | 3.00 (1=easy, 10=hard) |
| CNS MPO | 1.80 / 4.0 |
| Formula | C20H23F3N6 |
| Exact Mass | 404.1936 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6873 |
| Best Source Rank | #474 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XYPDCDXTMLFLTC-UHFFFAOYSA-N |
| Filter Pass | Yes |