BBP-28622 Yellow
COc1cc(F)c(N(C)c2ncc(C3CCN3C)c(Nc3cc(C)[nH]n3)n2)c(F)c1
0.440
Platform Score
2D Structure
C20H23F2N7O | Exact mass: 415.1932
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
415
MW
2
HBD
3.7
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 415.45 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.68 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.635 |
| SA Score | 3.63 (1=easy, 10=hard) |
| CNS MPO | 2.23 / 4.0 |
| Formula | C20H23F2N7O |
| Exact Mass | 415.1932 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v36 |
| Best Source Score | 0.7777 |
| Best Source Rank | #272 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RRJPNEHYLCWTPB-UHFFFAOYSA-N |
| Filter Pass | Yes |