BBP-18398 Yellow
CN(c1cc(C2CC2)[nH]n1)c1ncc(F)c(N2CC(N)C(c3ccc(F)cc3)C2)n1
0.464
Platform Score
2D Structure
C21H23F2N7 | Exact mass: 411.1983
Key Metrics
-7.2
Vina (kcal/mol)
#1448
Docking Rank
1
Hinge Binder
87
TPSA
411
MW
2
HBD
3.1
SlogP
Display Controls
PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
| Docking Rank | #1448 of 1,249 |
| Consensus Score | 0.2366 |
| 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 | 57.5 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.70 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 411.46 Da |
| TPSA | 87.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.05 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.671 |
| SA Score | 3.81 (1=easy, 10=hard) |
| CNS MPO | 2.52 / 4.0 |
| Formula | C21H23F2N7 |
| Exact Mass | 411.1983 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.6017 |
| Best Source Rank | #195 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HDWWRAKPSHOCSJ-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.