Aclacinomycin s

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aclacinomycin s Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCC1(O)CC(OC2CC([NH+](C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c([cH-]c3c(c2=O)C(=O)C2=C(C=CC4OC24O)C3=O)C1C(=O)OC N-Dealkylation 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([cH-]c3c(c2=O)C(=O)C2=C(C=CC4OC24O)C3=O)C1C(=O)OC Quinonation prediction

Generation 3

quinone formation · 0.00

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)C1=C(C3=O)C2(O)OC2C=C1