Submission Details

BAR-COM-ebf5acce
Molecule(s):
Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1

Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2

Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

3-aminopyridine-like Check Availability on Manifold View
CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3

CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1

BAR-COM-ebf5acce-4

Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1

3-aminopyridine-like Check Availability on Manifold View
COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5

COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6

Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7

Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8

Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9

Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10

Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11

Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-12

Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13

Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14

Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15

Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

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

Some ideas to follow up "3": https://discuss.postera.ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive.google.com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- "Follow_up_3_poses.sdf.gz" Further computational follow up depending on ease of synthesis.

Inspired By:
Discussion:

Contributor: Bart Lenselink, CompChemist - Mon, 11 May 2020 07:11:49 +0000