BBP-24857 Yellow
COc1ccc(CN(C)c2ncc(C3CC3)c(Nc3cc(C)[nH]n3)n2)cc1Cl
0.447
Platform Score
2D Structure
C20H23ClN6O | Exact mass: 398.1622
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
399
MW
2
HBD
4.4
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+ (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 398.90 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.43 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.613 |
| SA Score | 2.73 (1=easy, 10=hard) |
| CNS MPO | 2.02 / 4.0 |
| Formula | C20H23ClN6O |
| Exact Mass | 398.1622 |
Classification
| Scaffold (Murcko) | C1CCC(CCC2CCC(C3CC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v31 |
| Best Source Score | 0.7142 |
| Best Source Rank | #799 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GBFBVQHRJACCFI-UHFFFAOYSA-N |
| Filter Pass | Yes |