BBP-20837 Yellow
Cc1cc(Nc2cc(N3CCN(Cc4ccc(F)cc4)CC3)ncn2)n[nH]1
0.523
Platform Score
2D Structure
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-6.6
Vina (kcal/mol)
#2831
Docking Rank
1
Hinge Binder
73
TPSA
367
MW
2
HBD
2.7
SlogP
Display Controls
PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
| Docking Rank | #2831 of 1,249 |
| Consensus Score | 0.1468 |
| 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 | 367.43 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 2.71 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.722 |
| SA Score | 2.35 (1=easy, 10=hard) |
| CNS MPO | 3.04 / 4.0 |
| Formula | C19H22FN7 |
| Exact Mass | 367.1921 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.5817 |
| Best Source Rank | #948 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HYVJQDJISKAFIP-UHFFFAOYSA-N |
| Filter Pass | Yes |