BBP-20562 Green
Cc1cc(N2CCCC(c3ccc(C)c(Nc4cc(C)[nH]n4)c3)C2)n(C)n1
0.546
Platform Score
2D Structure
C21H28N6 | Exact mass: 364.2375
Key Metrics
-7.7
Vina (kcal/mol)
#240
Docking Rank
1
Hinge Binder
62
TPSA
364
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.73
kcal/mol (molecular docking)
| Docking Rank | #240 of 1,249 |
| Consensus Score | 0.3283 |
| 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 | Negative |
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 364.50 Da |
| TPSA | 61.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.20 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.728 |
| SA Score | 3.15 (1=easy, 10=hard) |
| CNS MPO | 2.60 / 4.0 |
| Formula | C21H28N6 |
| Exact Mass | 364.2375 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(C4CCCC4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6474 |
| Best Source Rank | #657 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VALIVFZFIOOBSK-UHFFFAOYSA-N |
| Filter Pass | Yes |