Submission: ANT-DIA-3c79be55

ANT-DIA-3c79be55

Molecule(s):

ANT-DIA-3c79be55-1

N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

3-aminopyridine-like Check Availability on Manifold View

ANT-DIA-3c79be55-2

N#Cc1ccccc1NC(=O)Cc1cccnc1

3-aminopyridine-like Check Availability on Manifold View

ANT-DIA-3c79be55-3

CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

3-aminopyridine-like Check Availability on Manifold View

ANT-DIA-3c79be55-4

CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

Made Check Availability on Manifold View

ANT-DIA-3c79be55-5

O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

Check Availability on Manifold View

Design Rationale:

Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets.