Submission Details

PET-UNK-55f647aa
Molecule(s):
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1

PET-UNK-55f647aa-1

CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2

CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3

CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

These designs are derived from PET-UNK-1901c25b-1 and explore ways in which the lipophilicity (ClogP = 5.14) of the reference compound can be reduced. I would anticipate that all three structural modifications of the starting point will lead to some loss of potency and the design objective is to assess potential for managing lipophilicity.

Other Notes:

It is possible that linking the heteroaromatic ring with CH2 (rather than NH) reduces the conformational advantages associated with having a fused heteroaromatic P1 substituent. I plan to investigate this using the Cambridge Structural Database.

Inspired By:
Discussion:

Contributor: Peter Kenny - Sun, 11 Oct 2020 11:47:51 +0000