BBP-20865 Green
c1cc(Nc2cc(C3CC3)[nH]n2)ncc1N1CCCc2nc(C3CC3)ncc2C1
0.588
Platform Score
2D Structure
C22H25N7 | Exact mass: 387.2171
Key Metrics
-10.3
Vina (kcal/mol)
#27
Docking Rank
1
Hinge Binder
83
TPSA
387
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-10.30
kcal/mol (molecular docking)
| Docking Rank | #27 of 1,249 |
| Consensus Score | 0.7477 |
| 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 0.6 (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 | 387.49 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.05 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 5 |
| Rings | 6 (3 aromatic) |
| QED | 0.687 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 2.25 / 4.0 |
| Formula | C22H25N7 |
| Exact Mass | 387.2171 |
Classification
| Scaffold (Murcko) | C1CC(C2CCC(CC3CCC(C4CC4)C3)CC2)CC2CCC(C3CC3)CC2C1 |
| Source Versions | v15 |
| Best Source Score | 0.5756 |
| Best Source Rank | #977 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SODKUGSZINRAAV-UHFFFAOYSA-N |
| Filter Pass | Yes |
| Filter Notes | rings=6,max_ring=7 |