BBP-20859 Yellow
Cc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)n[nH]1
0.496
Platform Score
2D Structure
C17H22N4O3S | Exact mass: 362.1413
Key Metrics
-6.8
Vina (kcal/mol)
#2613
Docking Rank
1
Hinge Binder
86
TPSA
362
MW
1
HBD
1.4
SlogP
Display Controls
PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
| Docking Rank | #2613 of 1,249 |
| Consensus Score | 0.1693 |
| 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 0.5 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 362.46 Da |
| TPSA | 86.4 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 1.39 |
| Fsp3 | 0.412 |
| Rotatable Bonds | 3 |
| Rings | 3 (2 aromatic) |
| QED | 0.892 |
| SA Score | 2.32 (1=easy, 10=hard) |
| CNS MPO | 3.24 / 4.0 |
| Formula | C17H22N4O3S |
| Exact Mass | 362.1413 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCC(C2CCCC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.5779 |
| Best Source Rank | #970 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VYPDCKUTVJJPIA-UHFFFAOYSA-N |
| Filter Pass | Yes |