BBP-22449 Red
CNc1cc(F)c(CN2CCCC(c3cc(Nc4cc(C)[nH]n4)nc(C)n3)C2)cc1F
0.289
Platform Score
2D Structure
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
428
MW
3
HBD
4.3
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 | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 427.50 Da |
| TPSA | 81.8 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 4.26 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.545 |
| SA Score | 3.33 (1=easy, 10=hard) |
| CNS MPO | 1.53 / 4.0 |
| Formula | C22H27F2N7 |
| Exact Mass | 427.2296 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6766 |
| Best Source Rank | #872 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VRRFKPODFACZSG-UHFFFAOYSA-N |
| Filter Pass | Yes |