BBP-20256 Yellow
Cc1cc(N(C)c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)n(C)n1
0.428
Platform Score
2D Structure
C16H19ClN8 | Exact mass: 358.1421
Key Metrics
-6.3
Vina (kcal/mol)
#3093
Docking Rank
1
Hinge Binder
88
TPSA
359
MW
2
HBD
3.3
SlogP
Display Controls
PLK4 Docking Result
-6.31
kcal/mol (molecular docking)
| Docking Rank | #3093 of 1,249 |
| Consensus Score | 0.0963 |
| 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 0.4 (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 | 358.84 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.28 |
| Fsp3 | 0.375 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.727 |
| SA Score | 3.16 (1=easy, 10=hard) |
| CNS MPO | 2.76 / 4.0 |
| Formula | C16H19ClN8 |
| Exact Mass | 358.1421 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6919 |
| Best Source Rank | #309 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GILYWTSYCGNIGJ-UHFFFAOYSA-N |
| Filter Pass | Yes |