BBP-26426 Green
Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CCN(C)CC4)cc3F)nc3c2ccn3C)n[nH]1
0.462
Platform Score
2D Structure
C23H27F2N9 | Exact mass: 467.2357
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
81
TPSA
468
MW
2
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 | 47.2 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 467.53 Da |
| TPSA | 81.1 A^2 |
| HBD | 2 |
| HBA | 8 |
| SlogP | 3.54 |
| Fsp3 | 0.348 |
| Rotatable Bonds | 5 |
| Rings | 5 (4 aromatic) |
| QED | 0.465 |
| SA Score | 3.14 (1=easy, 10=hard) |
| CNS MPO | 1.95 / 4.0 |
| Formula | C23H27F2N9 |
| Exact Mass | 467.2357 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CC4CCCC4C(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v33 |
| Best Source Score | 0.7331 |
| Best Source Rank | #595 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CWXFRPPKBTYWHN-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.