Submission Details

Molecule(s):
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1

O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

3-aminopyridine-like Check Availability on Manifold View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2

O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

3-aminopyridine-like Check Availability on Manifold View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3

O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

3-aminopyridine-like Check Availability on Manifold View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4

O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

3-aminopyridine-like Check Availability on Manifold View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5

O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

3-aminopyridine-like Check Availability on Manifold View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6

O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

3-aminopyridine-like Check Availability on Manifold View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-7

CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-8

CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-9

CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-10

CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-11

CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-12

CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-13

CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-14

CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-15

CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-16

CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-17

CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-18

CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O


Design Rationale:

Merge of EDJ-MED-015fb6b4-2/MAT-POS-932d1078-3/PET-UNK-81b485b5-1.

Other Notes:

X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups.

Inspired By:
Discussion: