EGF-02759 Yellow
CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(N(C)S(C)(=O)=O)cc1
0.507
Platform Score
2D Structure
C18H20BrN3O4S | Exact mass: 453.0358
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
87
TPSA
454
MW
1
HBD
2.6
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 | 454.30 Da |
| TPSA | 86.8 A^2 |
| HBD | 1 |
| HBA | 4 |
| SlogP | 2.56 |
| Fsp3 | 0.222 |
| Rotatable Bonds | 6 |
| Rings | 2 (2 aromatic) |
| QED | 0.727 |
| SA Score | 2.13 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C18H20BrN3O4S |
| Exact Mass | 453.0358 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.