EGF-00580 Yellow
Cn1cc(-c2[nH]c(=Nc3cc(CN4CCNC(=O)C4)ccn3)ncc2F)cn1
0.509
Platform Score
2D Structure
C18H19FN8O | Exact mass: 382.1666
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
104
TPSA
382
MW
2
HBD
0.5
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 | 382.40 Da |
| TPSA | 104.1 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 0.51 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.684 |
| SA Score | 3.43 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C18H19FN8O |
| Exact Mass | 382.1666 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | 4-Aminoquinazoline Hinge |
| 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.