EGF-04834 Red
CCn1cc(N2C(=O)N(C)C(c3ccc(C#N)cc3[S+](C)[O-])C3=C2CCC3=O)cn1
0.324
Platform Score
2D Structure
C21H21N5O3S | Exact mass: 423.1365
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
105
TPSA
424
MW
0
HBD
2.7
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 | 423.50 Da |
| TPSA | 105.3 A^2 |
| HBD | 0 |
| HBA | 6 |
| SlogP | 2.74 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (2 aromatic) |
| QED | 0.703 |
| SA Score | 4.38 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H21N5O3S |
| Exact Mass | 423.1365 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |