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)[c-]2c(cc3c(c2=O)C(=O)C2=C(C=CC4OC24O)C3=O)C1C(=O)OC N-Dealkylation prediction

Generation 2

Formaldehyde

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Formaldehyde stable oxygenation prediction

Formaldehyde unstable oxygenation prediction

Formaldehyde dehydrogenation prediction

Formaldehyde reduction prediction

Formaldehyde hydrolysis prediction

Generation 3

Methanol

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Methanol Quinonation prediction