BBP-20467 Yellow
CCN=c1[nH]cc(F)c(N2CC(C)CC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)C2)c1F
0.459
Platform Score
2D Structure
C23H29F2N7 | Exact mass: 441.2453
Key Metrics
-7.0
Vina (kcal/mol)
#1857
Docking Rank
1
Hinge Binder
85
TPSA
442
MW
3
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
| Docking Rank | #1857 of 1,249 |
| Consensus Score | 0.2154 |
| 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 | 55.6 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 441.53 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.32 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.550 |
| SA Score | 4.28 (1=easy, 10=hard) |
| CNS MPO | 1.36 / 4.0 |
| Formula | C23H29F2N7 |
| Exact Mass | 441.2453 |
Classification
| Scaffold (Murcko) | CC1CCCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6638 |
| Best Source Rank | #554 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VHBVKQOTBIUNDM-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.