EGF-05047 Red
CCOc1cccc(NC(=O)CCc2nnc(SCC(=O)NCCc3ccccc3)n2C)c1
0.324
Platform Score
2D Structure
C24H29N5O3S | Exact mass: 467.1991
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
98
TPSA
468
MW
2
HBD
3.2
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 | 467.60 Da |
| TPSA | 98.1 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.24 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 12 |
| Rings | 3 (3 aromatic) |
| QED | 0.397 |
| SA Score | 2.17 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C24H29N5O3S |
| Exact Mass | 467.1991 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |