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

dna · 0.00

*C1C2=C(O)C3=C(C(=O)C=CC3=O)C(=O)C2=C([O-])C2=C1C(C(=O)OC)C(O)(CC)CC2OC1CC(NC)C(OC2CC(O)C(O)C(C)O2)C(C)O1 |$DNA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|