BBP-18414 Yellow
Cc1nc(C)c(N2CCC(C)(O)C2)cc1-c1ccnc(Nc2cc(C3CC3)[nH]n2)c1
0.426
Platform Score
2D Structure
C23H28N6O | Exact mass: 404.2325
Key Metrics
-7.6
Vina (kcal/mol)
#445
Docking Rank
1
Hinge Binder
90
TPSA
405
MW
3
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.56
kcal/mol (molecular docking)
| Docking Rank | #445 of 1,249 |
| Consensus Score | 0.3005 |
| 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 | 90.0 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 4.07 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.594 |
| SA Score | 3.52 (1=easy, 10=hard) |
| CNS MPO | 1.69 / 4.0 |
| Formula | C23H28N6O |
| Exact Mass | 404.2325 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)C1 |
| Source Versions | v13 |
| Best Source Score | 0.5981 |
| Best Source Rank | #214 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NRHUELSXZWLSOS-UHFFFAOYSA-N |
| Filter Pass | Yes |