EGF-04082 Red
CCN1CCN(C(=O)N2CCN(c3ccc(N=c4[nH]cc(Cl)c(=Nc5ccnc(Cl)c5)[nH]4)c(OC)c3)CC2)CC1
0.361
Platform Score
2D Structure
C27H33Cl2N9O2 | Exact mass: 585.2134
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
108
TPSA
586
MW
2
HBD
3.4
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 | 586.50 Da |
| TPSA | 108.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.40 |
| Fsp3 | 0.407 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.446 |
| SA Score | 3.45 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C27H33Cl2N9O2 |
| Exact Mass | 585.2134 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |