BBP-23276 Green
Cc1cc(Nc2cc(C3CCN(C)C3)cc(N(C)S(C)(=O)=O)c2F)n[nH]1
0.474
Platform Score
2D Structure
C17H24FN5O2S | Exact mass: 381.1635
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
81
TPSA
381
MW
2
HBD
2.4
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 0.7 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 100.3 A² (moderate) |
| MDCK Perm (predicted) | -5.30 log Papp (moderate) |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 381.48 Da |
| TPSA | 81.3 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 2.42 |
| Fsp3 | 0.471 |
| Rotatable Bonds | 5 |
| Rings | 3 (2 aromatic) |
| QED | 0.831 |
| SA Score | 3.44 (1=easy, 10=hard) |
| CNS MPO | 2.83 / 4.0 |
| Formula | C17H24FN5O2S |
| Exact Mass | 381.1635 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC3)C2)C1 |
| Source Versions | v18 |
| Best Source Score | 0.6762 |
| Best Source Rank | #906 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ZEVOYLNNAKEQMT-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.