BBP-26201 Green
CN(c1nc(Nc2cc(C3CC3)[nH]n2)cc(C2(C)COC2)n1)c1c(F)cc(F)cc1F
0.459
Platform Score
2D Structure
C21H21F3N6O | Exact mass: 430.1729
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
430
MW
2
HBD
4.3
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+ (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 | 53.5 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 | 430.43 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.29 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.607 |
| SA Score | 3.42 (1=easy, 10=hard) |
| CNS MPO | 1.86 / 4.0 |
| Formula | C21H21F3N6O |
| Exact Mass | 430.1729 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCC(C4CC4)C3)CC(C3CCC3)C2)CC1 |
| Source Versions | v33 |
| Best Source Score | 0.7562 |
| Best Source Rank | #338 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HMFDYCSPNNQCHD-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.