BBP-20818 Yellow
Cc1cc(Nc2cc(F)cc(C3CCC4NS(=O)(=O)CC4C3)c2)n[nH]1
0.471
Platform Score
2D Structure
C17H21FN4O2S | Exact mass: 364.1369
Key Metrics
-7.2
Vina (kcal/mol)
#1492
Docking Rank
1
Hinge Binder
87
TPSA
364
MW
3
HBD
2.8
SlogP
Display Controls
PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
| Docking Rank | #1492 of 1,249 |
| Consensus Score | 0.2348 |
| 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 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 129.9 A² (high — BBB concern) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 364.45 Da |
| TPSA | 86.9 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 2.79 |
| Fsp3 | 0.471 |
| Rotatable Bonds | 3 |
| Rings | 4 (2 aromatic) |
| QED | 0.782 |
| SA Score | 4.11 (1=easy, 10=hard) |
| CNS MPO | 2.55 / 4.0 |
| Formula | C17H21FN4O2S |
| Exact Mass | 364.1369 |
Classification
| Scaffold (Murcko) | CC1(C)CC2CCC(C3CCCC(CC4CCCC4)C3)CC2C1 |
| Source Versions | v15 |
| Best Source Score | 0.5871 |
| Best Source Rank | #928 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ITIWYHJBZKZTNC-UHFFFAOYSA-N |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.