BBP-21047 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(F)c(N(C)C)n3)CC2)n1
0.461
Platform Score
2D Structure
C21H27FN8 | Exact mass: 410.2343
Key Metrics
-6.7
Vina (kcal/mol)
#2636
Docking Rank
1
Hinge Binder
86
TPSA
410
MW
2
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
| Docking Rank | #2636 of 1,249 |
| Consensus Score | 0.1675 |
| 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 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 53.8 A² (CNS-favorable) |
| 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 | 410.50 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.54 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.665 |
| SA Score | 2.98 (1=easy, 10=hard) |
| CNS MPO | 2.29 / 4.0 |
| Formula | C21H27FN8 |
| Exact Mass | 410.2343 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16,v17 |
| Best Source Score | 0.7256 |
| Best Source Rank | #181 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UDVJZSMBVZOOAC-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.