BBP-10043 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCCO4)cc3F)ncc2F)n[nH]1
0.485
Platform Score
2D Structure
C19H19F3N6O | Exact mass: 404.1572
Key Metrics
-6.8
Vina (kcal/mol)
#2469
Docking Rank
1
Hinge Binder
79
TPSA
404
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
| Docking Rank | #2469 of 1,249 |
| Consensus Score | 0.1790 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 4.29 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.661 |
| SA Score | 3.56 (1=easy, 10=hard) |
| CNS MPO | 2.05 / 4.0 |
| Formula | C19H19F3N6O |
| Exact Mass | 404.1572 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1 |
| Source Versions | v25 |
| Best Source Score | 0.8736 |
| Best Source Rank | #550 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | REGNWUMGIPQABN-UHFFFAOYSA-N |
| Filter Pass | Yes |