BBP-20281 Yellow
Cc1cc(Nc2ncc(F)c(N3CCN(c4cc(C)c(F)cn4)CC3)n2)n[nH]1
0.487
Platform Score
2D Structure
C18H20F2N8 | Exact mass: 386.1779
Key Metrics
-7.3
Vina (kcal/mol)
#1059
Docking Rank
1
Hinge Binder
86
TPSA
386
MW
2
HBD
2.6
SlogP
Display Controls
PLK4 Docking Result
-7.29
kcal/mol (molecular docking)
| Docking Rank | #1059 of 1,249 |
| Consensus Score | 0.2564 |
| 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 | 386.41 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.56 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.713 |
| SA Score | 2.73 (1=easy, 10=hard) |
| CNS MPO | 2.74 / 4.0 |
| Formula | C18H20F2N8 |
| Exact Mass | 386.1779 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6878 |
| Best Source Rank | #342 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GMAKORZYUJQOOJ-UHFFFAOYSA-N |
| Filter Pass | Yes |