EGF-03944 Red
COc1cc(OC)c(Cl)c(NC(=O)N(CCNC(C)=O)c2cc(=Nc3ccc(Cl)c(Cl)c3)nc[nH]2)c1Cl
0.285
Platform Score
2D Structure
C23H22Cl4N6O4 | Exact mass: 586.0457
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
121
TPSA
588
MW
3
HBD
5.5
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 | 588.30 Da |
| TPSA | 120.9 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 5.45 |
| Fsp3 | 0.217 |
| Rotatable Bonds | 8 |
| Rings | 3 (3 aromatic) |
| QED | 0.324 |
| SA Score | 3.39 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C23H22Cl4N6O4 |
| Exact Mass | 586.0457 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |