EGF-03858 Red
Cc1nnc2sc(SCC(=O)N3CCN(C(=O)c4ccccn4)CC3)nn12
0.393
Platform Score
2D Structure
C16H17N7O2S2 | Exact mass: 403.0885
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
97
TPSA
404
MW
0
HBD
1.0
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 | 403.50 Da |
| TPSA | 96.6 A^2 |
| HBD | 0 |
| HBA | 9 |
| SlogP | 0.97 |
| Fsp3 | 0.375 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.599 |
| SA Score | 2.54 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C16H17N7O2S2 |
| Exact Mass | 403.0885 |
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.