Submission Details
Molecule(s):
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Cl)s1
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1
Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1
Cc1cccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc(F)c4)CC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc5ccccc45)CC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1
Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1
Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
NS(=O)(=O)c1ccc(N2CCC(COc3cccc(Cl)c3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(COc3cccc(F)c3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1
CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
NS(=O)(=O)c1ccc(N2CCC(COc3ccc(Br)s3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1
CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1
Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1
Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1
Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc(-c4ccc(Br)s4)c3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(F)c4)CCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc5ccccc45)CCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccccc4)CCCC3)CC2)cc1
Cc1ccccc1C1(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CCCC1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccsc4)CCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1
Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1
Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1
NS(=O)(=O)c1ccc(N2CCC(N3CCC(Sc4cccc5ccccc45)CC3)CC2)cc1
CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
Cc1cccc([C@@H]2CCC[C@@H]2N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1
CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1
CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
Design Rationale:
Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits.
Other Notes:
This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions