BBP-21387 Yellow
Cc1cc(Nc2cc(C3CC3)c(C(=O)N3CCOc4ncc(F)cc43)cc2F)n[nH]1
0.467
Platform Score
2D Structure
C21H19F2N5O2 | Exact mass: 411.1507
Key Metrics
-6.8
Vina (kcal/mol)
#2412
Docking Rank
1
Hinge Binder
83
TPSA
411
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
| Docking Rank | #2412 of 1,249 |
| Consensus Score | 0.1824 |
| 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 0.7 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 100.4 A² (moderate) |
| 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 | 411.41 Da |
| TPSA | 83.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.05 |
| Fsp3 | 0.286 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.677 |
| SA Score | 3.05 (1=easy, 10=hard) |
| CNS MPO | 2.07 / 4.0 |
| Formula | C21H19F2N5O2 |
| Exact Mass | 411.1507 |
Classification
| Scaffold (Murcko) | CC(C1CCCC2CCCCC21)C1CCC(CC2CCCC2)CC1C1CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6747 |
| Best Source Rank | #574 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OLEYYLXMLPJXDH-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.