BBP-22036 Yellow
Cc1cc(Nc2cc(C3CCN(c4nc(C(C)(C)C)ncc4F)C3)cc(F)n2)n[nH]1
0.444
Platform Score
2D Structure
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.3
Vina (kcal/mol)
#879
Docking Rank
1
Hinge Binder
83
TPSA
413
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.35
kcal/mol (molecular docking)
| Docking Rank | #879 of 1,249 |
| Consensus Score | 0.2662 |
| 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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 413.48 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.22 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.624 |
| SA Score | 3.52 (1=easy, 10=hard) |
| CNS MPO | 1.98 / 4.0 |
| Formula | C21H25F2N7 |
| Exact Mass | 413.214 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.7241 |
| Best Source Rank | #358 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CIVBEJDPJMHDMC-UHFFFAOYSA-N |
| Filter Pass | Yes |