BBP-22256 Yellow
Cc1cc(Nc2cc(C3CCCN(C)C3)cc(N(C)c3ncccn3)n2)n[nH]1
0.432
Platform Score
2D Structure
C20H26N8 | Exact mass: 378.228
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
378
MW
2
HBD
3.2
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 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 378.48 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.22 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.705 |
| SA Score | 3.50 (1=easy, 10=hard) |
| CNS MPO | 2.68 / 4.0 |
| Formula | C20H26N8 |
| Exact Mass | 378.228 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6982 |
| Best Source Rank | #630 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ULEVJVWMAIAZHS-UHFFFAOYSA-N |
| Filter Pass | Yes |