EGF-04072 Red
COc1cc(NC(=O)CSc2nnc(CSc3nnc(-c4ccncc4)n3C)n2C)cc(OC)c1OC
0.342
Platform Score
2D Structure
C23H26N8O4S2 | Exact mass: 542.1518
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
131
TPSA
543
MW
1
HBD
3.0
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 | 542.60 Da |
| TPSA | 131.1 A^2 |
| HBD | 1 |
| HBA | 13 |
| SlogP | 3.05 |
| Fsp3 | 0.304 |
| Rotatable Bonds | 11 |
| Rings | 4 (4 aromatic) |
| QED | 0.281 |
| SA Score | 2.63 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C23H26N8O4S2 |
| Exact Mass | 542.1518 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |