BBP-20608 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3cc(C4CC4)[nH]n3)C2)n1
0.447
Platform Score
2D Structure
C21H27N7 | Exact mass: 377.2328
Key Metrics
-6.8
Vina (kcal/mol)
#2493
Docking Rank
1
Hinge Binder
86
TPSA
378
MW
3
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.81
kcal/mol (molecular docking)
| Docking Rank | #2493 of 1,249 |
| Consensus Score | 0.1773 |
| 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 0.7 (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 | 377.50 Da |
| TPSA | 85.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.15 |
| Fsp3 | 0.476 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.622 |
| SA Score | 3.46 (1=easy, 10=hard) |
| CNS MPO | 1.90 / 4.0 |
| Formula | C21H27N7 |
| Exact Mass | 377.2328 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(C4CCC(C5CC5)C4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6377 |
| Best Source Rank | #707 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | KIBLPTXFJJTSCI-UHFFFAOYSA-N |
| Filter Pass | Yes |