BBP-18217 Yellow
COc1cccc(-c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
0.466
Platform Score
2D Structure
C20H25N7O | Exact mass: 379.2121
Key Metrics
-6.7
Vina (kcal/mol)
#2777
Docking Rank
1
Hinge Binder
82
TPSA
379
MW
2
HBD
2.7
SlogP
Display Controls
PLK4 Docking Result
-6.66
kcal/mol (molecular docking)
| Docking Rank | #2777 of 1,249 |
| Consensus Score | 0.1531 |
| 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 | 55.7 A² (CNS-favorable) |
| MDCK Perm (predicted) | -5.26 log Papp (moderate) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 379.47 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.68 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.705 |
| SA Score | 2.45 (1=easy, 10=hard) |
| CNS MPO | 2.83 / 4.0 |
| Formula | C20H25N7O |
| Exact Mass | 379.2121 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v12 |
| Best Source Score | 0.4588 |
| Best Source Rank | #986 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JYPPKEAUZIXHBK-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.