BBP-21532 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3nc(CCl)n(C)n3)CC2)n1
0.435
Platform Score
2D Structure
C20H27ClN8 | Exact mass: 414.2047
Key Metrics
-6.5
Vina (kcal/mol)
#2985
Docking Rank
1
Hinge Binder
88
TPSA
415
MW
2
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-6.48
kcal/mol (molecular docking)
| Docking Rank | #2985 of 1,249 |
| Consensus Score | 0.1237 |
| 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 | Negative |
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 414.95 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.41 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.601 |
| SA Score | 3.06 (1=easy, 10=hard) |
| CNS MPO | 2.31 / 4.0 |
| Formula | C20H27ClN8 |
| Exact Mass | 414.2047 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6494 |
| Best Source Rank | #735 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | BEVGENVEKUEHCL-UHFFFAOYSA-N |
| Filter Pass | Yes |