BBP-19809 Yellow
Cc1cc(N(C)c2ncc(F)c(N3CCc4nc(C)sc4C3)n2)n[nH]1
0.532
Platform Score
2D Structure
C16H18FN7S | Exact mass: 359.1328
Key Metrics
-7.2
Vina (kcal/mol)
#1338
Docking Rank
1
Hinge Binder
74
TPSA
359
MW
1
HBD
2.7
SlogP
Display Controls
PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
| Docking Rank | #1338 of 1,249 |
| Consensus Score | 0.2417 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.6 (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 | 359.43 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 2.74 |
| Fsp3 | 0.375 |
| Rotatable Bonds | 3 |
| Rings | 4 (3 aromatic) |
| QED | 0.775 |
| SA Score | 3.28 (1=easy, 10=hard) |
| CNS MPO | 3.41 / 4.0 |
| Formula | C16H18FN7S |
| Exact Mass | 359.1328 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC4CCCC4C3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6408 |
| Best Source Rank | #726 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CHAJARHAUPZOQL-UHFFFAOYSA-N |
| Filter Pass | Yes |