BBP-20644 Yellow
Cc1cc(Nc2ncnc(C3CCN(Cc4cscn4)CC3)c2C)n[nH]1
0.438
Platform Score
2D Structure
C18H23N7S | Exact mass: 369.1736
Key Metrics
-6.0
Vina (kcal/mol)
#3154
Docking Rank
1
Hinge Binder
83
TPSA
370
MW
2
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-6.00
kcal/mol (molecular docking)
| Docking Rank | #3154 of 1,249 |
| Consensus Score | 0.0448 |
| 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 | 369.50 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.40 |
| Fsp3 | 0.444 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.717 |
| SA Score | 2.92 (1=easy, 10=hard) |
| CNS MPO | 2.70 / 4.0 |
| Formula | C18H23N7S |
| Exact Mass | 369.1736 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6272 |
| Best Source Rank | #750 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RBCSUPBVTVOLOA-UHFFFAOYSA-N |
| Filter Pass | Yes |