Binding Affinity
-10.8
kcal/mol (docking)
Selectivity
50x
JAK2 > JAK1
SA Score
2.8
Synthetic accessibility
QED
0.72
Drug-likeness
ADMET Profile
All PassLipinski's Rule of 5
4/4 Pass387
MW
< 500 ✓
2.4
LogP
< 5 ✓
4
HBD
< 5 ✓
7
HBA
< 10 ✓
Molecular Structure
SMILES
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CN=C(N=C3)NC4=CC=CC=C4)C(=O)NC5CCCCC5
H-bonds: 4 donors, 7 acceptors
Rotatable bonds: 6
TPSA: 98.2 Ų