Submission Details
Molecule(s):
NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1
NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1
CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12
CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12
CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12
CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21
CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12
CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21
DUN-NEW-f8ce3686-10
Duplicate of:
ELE-IMP-dfb36048-2
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12
CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21
O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1
O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1
Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21
Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21
Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21
CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12
CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12
CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1
O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12
CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1
Design Rationale:
Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account)