BBP-20622 Yellow
COc1cc(Nc2ncc(F)c(N3CCC(c4cc(F)ccc4F)CC3)n2)n[nH]1
0.515
Platform Score
2D Structure
C19H19F3N6O | Exact mass: 404.1572
Key Metrics
-7.3
Vina (kcal/mol)
#896
Docking Rank
1
Hinge Binder
79
TPSA
404
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-7.34
kcal/mol (molecular docking)
| Docking Rank | #896 of 1,249 |
| Consensus Score | 0.2649 |
| 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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 404.40 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.75 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.674 |
| SA Score | 2.90 (1=easy, 10=hard) |
| CNS MPO | 2.32 / 4.0 |
| Formula | C19H19F3N6O |
| Exact Mass | 404.1572 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6339 |
| Best Source Rank | #727 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MIENCGQRYGTXHF-UHFFFAOYSA-N |
| Filter Pass | Yes |