BBP-13497 Yellow
CN(c1ccc(S(=O)(=O)N(C)C)cc1F)c1n[nH]cc1-c1ccncc1F
0.499
Platform Score
2D Structure
C17H17F2N5O2S | Exact mass: 393.1071
Key Metrics
-6.5
Vina (kcal/mol)
#2957
Docking Rank
1
Hinge Binder
82
TPSA
393
MW
1
HBD
2.8
SlogP
Display Controls
PLK4 Docking Result
-6.51
kcal/mol (molecular docking)
| Docking Rank | #2957 of 1,249 |
| Consensus Score | 0.1296 |
| 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 | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 393.42 Da |
| TPSA | 82.2 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 2.77 |
| Fsp3 | 0.176 |
| Rotatable Bonds | 5 |
| Rings | 3 (3 aromatic) |
| QED | 0.721 |
| SA Score | 2.98 (1=easy, 10=hard) |
| CNS MPO | 3.07 / 4.0 |
| Formula | C17H17F2N5O2S |
| Exact Mass | 393.1071 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC2C2CCCCC2)CC1 |
| Source Versions | v4 |
| Best Source Score | 0.6394 |
| Best Source Rank | #666 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SHQANKLEWVBVQO-UHFFFAOYSA-N |
| Filter Pass | Yes |