BBP-22279 Yellow
COc1ccc(Cl)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCN(C)CC3)n2)c1
0.418
Platform Score
2D Structure
C22H28ClN7O | Exact mass: 441.2044
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
442
MW
2
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 441.97 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.49 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.583 |
| SA Score | 2.91 (1=easy, 10=hard) |
| CNS MPO | 1.64 / 4.0 |
| Formula | C22H28ClN7O |
| Exact Mass | 441.2044 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6956 |
| Best Source Rank | #661 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NGFDKQGNLCNAEM-UHFFFAOYSA-N |
| Filter Pass | Yes |