BBP-20042 Yellow
Cc1cc(N(C)c2ncc(F)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)n[nH]1
0.469
Platform Score
2D Structure
C16H14F4N8 | Exact mass: 394.1278
Key Metrics
-6.8
Vina (kcal/mol)
#2505
Docking Rank
1
Hinge Binder
87
TPSA
394
MW
1
HBD
2.7
SlogP
Display Controls
PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
| Docking Rank | #2505 of 1,249 |
| Consensus Score | 0.1765 |
| 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 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 66.8 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.87 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 394.34 Da |
| TPSA | 86.7 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 2.74 |
| Fsp3 | 0.312 |
| Rotatable Bonds | 3 |
| Rings | 4 (3 aromatic) |
| QED | 0.684 |
| SA Score | 3.38 (1=easy, 10=hard) |
| CNS MPO | 3.00 / 4.0 |
| Formula | C16H14F4N8 |
| Exact Mass | 394.1278 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CC4CCCCC4C3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6183 |
| Best Source Rank | #990 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QNSJNFVNKCIDEQ-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.