Submission Details

SAD-SAT-135344c3
Molecule(s):
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1

O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2

O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3

O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1

SAD-SAT-135344c3-4

O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1

3-aminopyridine-like Check Availability on Manifold View
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5

CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6

O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7

CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8

O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9

CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10

NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

Design Rationale:

10 molecules (out of ~14K) pyridine_urea "magic merges" from https://discuss.postera.ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf.com/covid19/

Inspired By:
Discussion:

Contributor: Sadit Joarder, SATEC - Sun, 07 Jun 2020 09:58:51 +0000