EGF-00837 Yellow
CCn1nc(C(=O)N(C)Cc2ccccc2)c(=O)n(-c2ccc(Br)cc2)c1=S
0.539
Platform Score
2D Structure
C20H19BrN4O2S | Exact mass: 458.0412
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
60
TPSA
459
MW
0
HBD
3.8
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 | 459.40 Da |
| TPSA | 60.1 A^2 |
| HBD | 0 |
| HBA | 6 |
| SlogP | 3.82 |
| Fsp3 | 0.200 |
| Rotatable Bonds | 5 |
| Rings | 3 (3 aromatic) |
| QED | 0.545 |
| SA Score | 2.39 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C20H19BrN4O2S |
| Exact Mass | 458.0412 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |