Submission Details
Molecule(s):
Cc1cnc(N)c(CNS(C)(=O)=O)c1
CS(=O)(=O)NCc1cc(C#N)cnc1N
CNc1ncc(C)cc1CNS(C)(=O)=O
Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1
Cc1cnc(N)c(CN2CCC(O)CC2)c1
N#Cc1cnc(N)c(CN2CCC(O)CC2)c1
Design Rationale:
Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR.
Other Notes:
C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N