BBP-19845 Yellow
CCN(c1nc(N(C)c2cc(C)[nH]n2)ncc1F)c1c(C)cc(C)cc1C
0.491
Platform Score
2D Structure
C20H25FN6 | Exact mass: 368.2125
Key Metrics
-6.8
Vina (kcal/mol)
#2607
Docking Rank
1
Hinge Binder
61
TPSA
368
MW
1
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
| Docking Rank | #2607 of 1,249 |
| Consensus Score | 0.1698 |
| 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 | 368.46 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.50 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 3 (3 aromatic) |
| QED | 0.719 |
| SA Score | 3.17 (1=easy, 10=hard) |
| CNS MPO | 2.76 / 4.0 |
| Formula | C20H25FN6 |
| Exact Mass | 368.2125 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6367 |
| Best Source Rank | #769 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LCVRNJLEFXRCJG-UHFFFAOYSA-N |
| Filter Pass | Yes |