BBP-22548 Yellow
CNC1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N(C)c3ccc(F)cc3Cl)n2)CC1
0.399
Platform Score
2D Structure
C21H26ClFN8 | Exact mass: 444.1953
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
445
MW
3
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 | 444.95 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 4.00 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.529 |
| SA Score | 2.95 (1=easy, 10=hard) |
| CNS MPO | 1.50 / 4.0 |
| Formula | C21H26ClFN8 |
| Exact Mass | 444.1953 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6659 |
| Best Source Rank | #983 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NTTLKFLFOSFQKD-UHFFFAOYSA-N |
| Filter Pass | Yes |