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(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC gsh prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC protein prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC cyanide prediction

CCC1(O)CC(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(=O)c4c(=O)ccc(=O)c=4c(=O)c3c2[O-])C1C(=O)OC dna prediction

Generation 3

glutathionation · 0.00

*C1C=C(O)C2=C(C(=O)c3cc4c(c([O-])c3C2=O)C(OC2CC(NC)C(OC3CC(O)C(O)C(C)O3)C(C)O2)CC(O)(CC)C4C(=O)OC)C1=O |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|