BBP-21840 Green
Cc1cc(Nc2cc(C3CCN(C)C3)nc(N(C)c3c(F)cnc(C)c3F)n2)n[nH]1
0.484
Platform Score
2D Structure
C20H24F2N8 | Exact mass: 414.2092
Key Metrics
-7.9
Vina (kcal/mol)
#123
Docking Rank
1
Hinge Binder
86
TPSA
414
MW
2
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-7.90
kcal/mol (molecular docking)
| Docking Rank | #123 of 1,249 |
| Consensus Score | 0.3566 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-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 | 414.46 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.42 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.662 |
| SA Score | 3.76 (1=easy, 10=hard) |
| CNS MPO | 2.33 / 4.0 |
| Formula | C20H24F2N8 |
| Exact Mass | 414.2092 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v17,v18 |
| Best Source Score | 0.7647 |
| Best Source Rank | #64 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OJXQNTLSVOQELW-UHFFFAOYSA-N |
| Filter Pass | Yes |