BBP-20032 Yellow
Cc1cc(Nc2cc(C3CCCCC3)nc(Cc3cncn3C)n2)n[nH]1
0.443
Platform Score
2D Structure
C19H25N7 | Exact mass: 351.2171
Key Metrics
-6.7
Vina (kcal/mol)
#2686
Docking Rank
1
Hinge Binder
84
TPSA
351
MW
2
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
| Docking Rank | #2686 of 1,249 |
| Consensus Score | 0.1613 |
| 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 | 351.46 Da |
| TPSA | 84.3 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.62 |
| Fsp3 | 0.474 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.733 |
| SA Score | 2.96 (1=easy, 10=hard) |
| CNS MPO | 2.63 / 4.0 |
| Formula | C19H25N7 |
| Exact Mass | 351.2171 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(CC3CCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6191 |
| Best Source Rank | #980 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XLHUUNOIQCURAW-UHFFFAOYSA-N |
| Filter Pass | Yes |