BBP-27506 Green
Cc1cc(Nc2cc(F)c(C3CN(c4ncc(C5CC5)cn4)C3)cc2F)n[nH]1
0.525
Platform Score
2D Structure
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
382
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 | 382.42 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.01 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.698 |
| SA Score | 2.90 (1=easy, 10=hard) |
| CNS MPO | 2.46 / 4.0 |
| Formula | C20H20F2N6 |
| Exact Mass | 382.1718 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CC(C4CCC(C5CC5)CC4)C3)CC2)C1 |
| Source Versions | v34 |
| Best Source Score | 0.7152 |
| Best Source Rank | #848 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LISJXGSJUOGQHZ-UHFFFAOYSA-N |
| Filter Pass | Yes |