BBP-21366 Green
Cc1c(F)cc2c(c1F)CN(c1ncc(F)c(N(C)c3cc(C4CC4)[nH]n3)n1)CC2
0.547
Platform Score
2D Structure
C21H21F3N6 | Exact mass: 414.178
Key Metrics
-7.6
Vina (kcal/mol)
#409
Docking Rank
1
Hinge Binder
61
TPSA
414
MW
1
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.58
kcal/mol (molecular docking)
| Docking Rank | #409 of 1,249 |
| Consensus Score | 0.3033 |
| 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 | 414.44 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.13 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.696 |
| SA Score | 3.34 (1=easy, 10=hard) |
| CNS MPO | 2.62 / 4.0 |
| Formula | C21H21F3N6 |
| Exact Mass | 414.178 |
Classification
| Scaffold (Murcko) | C1CCC2CC(C3CCCC(CC4CCC(C5CC5)C4)C3)CCC2C1 |
| Source Versions | v16 |
| Best Source Score | 0.6774 |
| Best Source Rank | #550 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RIFQBFIYMMAJMY-UHFFFAOYSA-N |
| Filter Pass | Yes |