BBP-18365 Yellow
COc1cc(Nc2cc(C3CC3)[nH]n2)cc(N2CCN(c3cnc(Cl)c(F)c3)CC2)n1
0.472
Platform Score
2D Structure
C21H23ClFN7O | Exact mass: 443.1637
Key Metrics
-7.3
Vina (kcal/mol)
#1119
Docking Rank
1
Hinge Binder
82
TPSA
444
MW
2
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
| Docking Rank | #1119 of 1,249 |
| Consensus Score | 0.2530 |
| 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 0.8 (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 | 74.3 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.77 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 443.91 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.95 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.558 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 1.90 / 4.0 |
| Formula | C21H23ClFN7O |
| Exact Mass | 443.1637 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.6119 |
| Best Source Rank | #155 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VYMNFJMAVCCGAG-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.