BBP-27451 Green
COc1cc(F)c(N(C)c2ncnc(N(C)c3cc(C)[nH]n3)c2C2CC2)c(F)c1
0.481
Platform Score
2D Structure
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
400
MW
1
HBD
4.2
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+ (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 | 57.1 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 | 400.43 Da |
| TPSA | 70.2 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.21 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.668 |
| SA Score | 3.29 (1=easy, 10=hard) |
| CNS MPO | 2.56 / 4.0 |
| Formula | C20H22F2N6O |
| Exact Mass | 400.1823 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCCC3)C2C2CC2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7184 |
| Best Source Rank | #789 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CZPUHTJVVOBIBL-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.