BBP-19744 Yellow
COc1cc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCC3)n2)ccc1F
0.480
Platform Score
2D Structure
C19H21FN6OS | Exact mass: 400.1482
Key Metrics
-6.8
Vina (kcal/mol)
#2570
Docking Rank
1
Hinge Binder
79
TPSA
400
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
| Docking Rank | #2570 of 1,249 |
| Consensus Score | 0.1718 |
| 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 | 42.6 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.77 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 400.48 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.15 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.602 |
| SA Score | 2.68 (1=easy, 10=hard) |
| CNS MPO | 2.15 / 4.0 |
| Formula | C19H21FN6OS |
| Exact Mass | 400.1482 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6463 |
| Best Source Rank | #656 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VTYTZGMXBHNLOQ-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.