Submission Details

Molecule(s):
CNC(=O)C1C=CC(N[C@@H]2O[C@H](CO)CCS2)=CC1

JON-UNI-4b544d07-1

CNC(=O)C1C=CC(N[C@@H]2O[C@H](CO)CCS2)=CC1

CNC(=O)C1C=CC(C2=COC(C)CN2C(=O)N2CCN([C@@H]3CCC[C@H]3N(C)CCOC)CC2)=NC1

JON-UNI-4b544d07-2

CNC(=O)C1C=CC(C2=COC(C)CN2C(=O)N2CCN([C@@H]3CCC[C@H]3N(C)CCOC)CC2)=NC1

CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

JON-UNI-4b544d07-4

CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5

CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

3-aminopyridine-like Check Availability on Manifold View
CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6

CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1

JON-UNI-4b544d07-7

CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1

O=C(c1ccc(C2=CCCC2)cc1)N1C=CC=CC1

JON-UNI-4b544d07-8

O=C(c1ccc(C2=CCCC2)cc1)N1C=CC=CC1


Design Rationale:

USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well.

Other Notes:

In collaboration with Jeriek van Den Abeele.

Inspired By:
Discussion: