BBP-21079 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(C(C)C)ncc3F)C2)n1
0.462
Platform Score
2D Structure
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-7.3
Vina (kcal/mol)
#1005
Docking Rank
1
Hinge Binder
83
TPSA
395
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
| Docking Rank | #1005 of 1,249 |
| Consensus Score | 0.2592 |
| 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 | 54.2 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 | 395.49 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.21 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.673 |
| SA Score | 3.41 (1=easy, 10=hard) |
| CNS MPO | 2.11 / 4.0 |
| Formula | C21H26FN7 |
| Exact Mass | 395.2234 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.7192 |
| Best Source Rank | #223 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NJDSTSBVDOSWTQ-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.