BBP-20840 Yellow
CC(=O)N1CCC(c2cc(Nc3cc(C)[nH]n3)nc(Cc3ccc(C)cc3)n2)CC1
0.439
Platform Score
2D Structure
C23H28N6O | Exact mass: 404.2325
Key Metrics
-7.2
Vina (kcal/mol)
#1220
Docking Rank
1
Hinge Binder
87
TPSA
405
MW
2
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1220 of 1,249 |
| Consensus Score | 0.2474 |
| 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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 404.52 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.88 |
| Fsp3 | 0.391 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.674 |
| SA Score | 2.63 (1=easy, 10=hard) |
| CNS MPO | 2.16 / 4.0 |
| Formula | C23H28N6O |
| Exact Mass | 404.2325 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.5811 |
| Best Source Rank | #951 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SEVBMKNZERYWDB-UHFFFAOYSA-N |
| Filter Pass | Yes |