BBP-19203 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(C(C)(C)C)ncc3F)C2)n1
0.437
Platform Score
2D Structure
C22H28FN7 | Exact mass: 409.239
Key Metrics
-7.0
Vina (kcal/mol)
#1898
Docking Rank
1
Hinge Binder
83
TPSA
410
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
| Docking Rank | #1898 of 1,249 |
| Consensus Score | 0.2131 |
| 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 0.9 (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 | 409.51 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.39 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.665 |
| SA Score | 3.45 (1=easy, 10=hard) |
| CNS MPO | 1.92 / 4.0 |
| Formula | C22H28FN7 |
| Exact Mass | 409.239 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v14,v15,v16 |
| Best Source Score | 0.7108 |
| Best Source Rank | #68 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MJCWFHKYMWNXIY-UHFFFAOYSA-N |
| Filter Pass | Yes |