BBP-22406 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3ccnc(C)c3F)C2)n1
0.400
Platform Score
2D Structure
C22H25FN6O | Exact mass: 408.2074
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
87
TPSA
408
MW
2
HBD
4.0
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 | 408.48 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.03 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.681 |
| SA Score | 3.33 (1=easy, 10=hard) |
| CNS MPO | 2.06 / 4.0 |
| Formula | C22H25FN6O |
| Exact Mass | 408.2074 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1 |
| Source Versions | v17 |
| Best Source Score | 0.6810 |
| Best Source Rank | #824 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QVFZUEMJRBSQMY-UHFFFAOYSA-N |
| Filter Pass | Yes |