EGF-05428 Red
COC(=O)C12OCC(=O)NC1C1CC(c3ccccc3Br)=NC(C)(Oc3ccccc31)O2
0.300
Platform Score
2D Structure
C23H21BrN2O6 | Exact mass: 500.0583
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
96
TPSA
501
MW
1
HBD
2.9
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 501.30 Da |
| TPSA | 95.5 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 2.89 |
| Fsp3 | 0.348 |
| Rotatable Bonds | 2 |
| Rings | 6 (2 aromatic) |
| QED | 0.637 |
| SA Score | 5.27 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C23H21BrN2O6 |
| Exact Mass | 500.0583 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |