BBP-19729 Yellow
CCN(c1cc(C)[nH]n1)c1ncc(F)c(N2CCC(c3ccc(F)cc3)C2)n1
0.540
Platform Score
2D Structure
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-6.9
Vina (kcal/mol)
#2308
Docking Rank
1
Hinge Binder
61
TPSA
384
MW
1
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
| Docking Rank | #2308 of 1,249 |
| Consensus Score | 0.1897 |
| 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 |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 384.43 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 3.94 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.722 |
| SA Score | 3.36 (1=easy, 10=hard) |
| CNS MPO | 2.93 / 4.0 |
| Formula | C20H22F2N6 |
| Exact Mass | 384.1874 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6484 |
| Best Source Rank | #641 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XAEMWGZPILKZRO-UHFFFAOYSA-N |
| Filter Pass | Yes |