Submission Details

Molecule(s):
CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1

CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2

NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3

CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

JON-UIO-066ce08b-4

CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5

CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6

CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1

JON-UIO-066ce08b-7

C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1

N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8

N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9

Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10

CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11

CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12

N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13

CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

CCC(=O)NCc1ccccc1CN1CCN(C(=O)CN2CCN(C(=O)C(F)CC)CC2)CC1

JON-UIO-066ce08b-15

CCC(=O)NCc1ccccc1CN1CCN(C(=O)CN2CCN(C(=O)C(F)CC)CC2)CC1

Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1

JON-UIO-066ce08b-16

Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1


Design Rationale:

Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes, ...) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity.

Other Notes:

Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support.

Inspired By:
Discussion: