BBP-19461 Yellow
Cc1cc(Nc2ncc(Br)c(N3CCC(Oc4ccc(F)cc4F)CC3)n2)n[nH]1
0.477
Platform Score
2D Structure
C19H19BrF2N6O | Exact mass: 464.0772
Key Metrics
-6.9
Vina (kcal/mol)
#2189
Docking Rank
1
Hinge Binder
79
TPSA
465
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
| Docking Rank | #2189 of 1,249 |
| Consensus Score | 0.1964 |
| 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) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 53.9 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 | 465.30 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.34 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.584 |
| SA Score | 2.73 (1=easy, 10=hard) |
| CNS MPO | 1.59 / 4.0 |
| Formula | C19H19BrF2N6O |
| Exact Mass | 464.0772 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6772 |
| Best Source Rank | #340 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JAMWCXFPCKZQPD-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.