Submission Details
Molecule(s):
O=C(CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C1CC1
C[C@@H]1C[C@@H](C)N1CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC(=O)[C@@H]2C[C@H]2O)Cc2ccc(Cl)cc21
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCCO2)Cc2ccc(Cl)cc21
O=C1CC(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1
Design Rationale:
Starting from MAT-POS-e194df51-1, I completed a derivatization design in ChemPass' SynSpace, which kept the scaffold of the molecule and modified only the side chain connected to N of the tetrahydroisoquinoline. I received 1770 molecules and after applying drug-like property filters (MW max. 500, ring count max. 6, rotatable bond max. 6, tetrahedral center max. 2, isomer count max. 2, number of negatively charged moieties max. 0, positively charged moieties max. 2) 198 results were obtained. These molecules were docked into 7gaw pdb. Afterwards using ChemPass' AID Platform the best 5 molecules were chosen to upload here.
Other Notes:
I uploaded the docked pose of the first (ClC1=CC=C2CN(C[C@@H](C(=O)NC3=CN=CC4=C3C=CC=C4)C2=C1)S(=O)(=O)CC(=O)C1CC1) molecule.