BBP-20628 Yellow
COc1ncccc1CN1CCCC(c2cc(Nc3cc(C)[nH]n3)cc(C)n2)C1
0.506
Platform Score
2D Structure
C22H28N6O | Exact mass: 392.2325
Key Metrics
-6.5
Vina (kcal/mol)
#2963
Docking Rank
1
Hinge Binder
79
TPSA
393
MW
2
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-6.51
kcal/mol (molecular docking)
| Docking Rank | #2963 of 1,249 |
| Consensus Score | 0.1291 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 392.51 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.95 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.661 |
| SA Score | 3.19 (1=easy, 10=hard) |
| CNS MPO | 2.31 / 4.0 |
| Formula | C22H28N6O |
| Exact Mass | 392.2325 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6312 |
| Best Source Rank | #734 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GAAVHFCZVLYSRL-UHFFFAOYSA-N |
| Filter Pass | Yes |