Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)C1C(=O)OC Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)=c2c([O-])c3c(cc2=C1C(=O)OC)C(=O)c1cccc(O)c1C3=O Epoxidation prediction

Generation 3

epoxidation · 0.00

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC2(OC3CC(NC)C(OC4CC(O)C(O)C(C)O4)C(C)O3)OC23C(=O)C2=C(C=C3C1=C([O-])OC)C(=O)c1cccc(O)c1C2=O