Submission Details
Molecule(s):
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O
COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O
CC(=O)NCCc1c[nH]c2ccc(O)cc12
CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12
CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12
COc1ccc2[nH]cc(CCN)c2c1
COc1ccc2[nH]c3c(c2c1)CCNC3
CN(C)CCc1c[nH]c2ccc(O)cc12
CN(C)CCc1c[nH]c2ccccc12
Design Rationale:
Melatonin metabolites with similar scaffold to Diamond hit x0104
Other Notes:
Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring)