BBP-20574 Red
COc1cc(F)c(-c2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1C
0.363
Platform Score
2D Structure
C21H26FN7O | Exact mass: 411.2183
Key Metrics
-7.2
Vina (kcal/mol)
#1188
Docking Rank
1
Hinge Binder
82
TPSA
411
MW
2
HBD
3.1
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1188 of 1,249 |
| Consensus Score | 0.2489 |
| 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 | 411.49 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.13 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.667 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | 2.54 / 4.0 |
| Formula | C21H26FN7O |
| Exact Mass | 411.2183 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6449 |
| Best Source Rank | #670 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JIBZBEYTYJALML-UHFFFAOYSA-N |
| Filter Pass | Yes |