BBP-07418 Yellow
CN1CC(c2cc(F)c(N(C)c3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c(F)c2)C1
0.559
Platform Score
2D Structure
C21H22F3N7 | Exact mass: 429.1889
Key Metrics
-6.9
Vina (kcal/mol)
#2363
Docking Rank
1
Hinge Binder
73
TPSA
429
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-6.86
kcal/mol (molecular docking)
| Docking Rank | #2363 of 1,249 |
| Consensus Score | 0.1860 |
| 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 | 429.45 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.04 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.616 |
| SA Score | 3.21 (1=easy, 10=hard) |
| CNS MPO | 2.07 / 4.0 |
| Formula | C21H22F3N7 |
| Exact Mass | 429.1889 |
Classification
| Scaffold (Murcko) | C1CC(CC2CCC(C3CCC3)CC2)CC(CC2CCC(C3CC3)C2)C1 |
| Source Versions | v21 |
| Best Source Score | 0.8485 |
| Best Source Rank | #573 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RKIUDJGXEBWPFH-UHFFFAOYSA-N |
| Filter Pass | Yes |