EGF-00369 Yellow
O=C(c1sccc1-n1cncn1)N1C2CCC1C(N=c1cnc3ccccc3[nH]1)C2
0.504
Platform Score
2D Structure
C21H19N7OS | Exact mass: 417.1372
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
92
TPSA
418
MW
1
HBD
2.5
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 | 417.50 Da |
| TPSA | 92.1 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 2.55 |
| Fsp3 | 0.286 |
| Rotatable Bonds | 3 |
| Rings | 6 (4 aromatic) |
| QED | 0.555 |
| SA Score | 4.92 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H19N7OS |
| Exact Mass | 417.1372 |
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.