BBP-27457 Green
Cc1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(N2CCN(c3ncccc3F)CC2)n1
0.459
Platform Score
2D Structure
C21H25FN8 | Exact mass: 408.2186
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
408
MW
2
HBD
3.3
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) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 55.8 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.72 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 408.49 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.30 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.670 |
| SA Score | 2.83 (1=easy, 10=hard) |
| CNS MPO | 2.43 / 4.0 |
| Formula | C21H25FN8 |
| Exact Mass | 408.2186 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3C3CC3)CC2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7182 |
| Best Source Rank | #796 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PKEIGOCSRMNBFC-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.