BBP-17319 Yellow
Cc1cc(Nc2nc(Nc3ccc(C)c(C)c3)cc(N3CCN(C)CC3)n2)n[nH]1
0.469
Platform Score
2D Structure
C21H28N8 | Exact mass: 392.2437
Key Metrics
-7.4
Vina (kcal/mol)
#774
Docking Rank
1
Hinge Binder
85
TPSA
393
MW
3
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-7.39
kcal/mol (molecular docking)
| Docking Rank | #774 of 1,249 |
| Consensus Score | 0.2734 |
| 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) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 41.8 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.72 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 392.51 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 3.36 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.614 |
| SA Score | 2.55 (1=easy, 10=hard) |
| CNS MPO | 2.19 / 4.0 |
| Formula | C21H28N8 |
| Exact Mass | 392.2437 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v12,v13 |
| Best Source Score | 0.5876 |
| Best Source Rank | #55 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MYGQEYDELPLSDG-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.