BBP-21179 Yellow
CCN(c1cc(C)[nH]n1)c1ncc(F)c(N2CCc3cc(C4CC4)cc(F)c3C2)n1
0.525
Platform Score
2D Structure
C22H24F2N6 | Exact mass: 410.2031
Key Metrics
-7.0
Vina (kcal/mol)
#1943
Docking Rank
1
Hinge Binder
61
TPSA
410
MW
1
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.01
kcal/mol (molecular docking)
| Docking Rank | #1943 of 1,249 |
| Consensus Score | 0.2100 |
| 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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 410.47 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.38 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.676 |
| SA Score | 3.24 (1=easy, 10=hard) |
| CNS MPO | 2.52 / 4.0 |
| Formula | C22H24F2N6 |
| Exact Mass | 410.2031 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.7029 |
| Best Source Rank | #342 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GMBIIQAKTVCCHJ-UHFFFAOYSA-N |
| Filter Pass | Yes |