Description
Duocarmycin MB is an antibody drug conjugate (ADC) toxin that can be used against multidrug resistant cell lines. Duocarmycin is a DNA alkylating agent that binds in minor groove.
Synonyms
Carbamic acid, N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-6-yl]-, 1,1-dimethylethyl ester; 1,1-Dimethylethyl N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-6-yl]carbamate; 2-Methyl-2-propanyl (2-{[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl]carbonyl}-1H-indol-6-yl)carbamate
IUPAC Name
tert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate
Canonical SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)O)CCl
InChI
InChI=1S/C27H26ClN3O4/c1-27(2,3)35-26(34)29-17-9-8-15-10-21(30-20(15)11-17)25(33)31-14-16(13-28)24-19-7-5-4-6-18(19)23(32)12-22(24)31/h4-12,16,30,32H,13-14H2,1-3H3,(H,29,34)/t16-/m1/s1
InChIKey
IVUIPHKZPNUXGG-MRXNPFEDSA-N
Solubility
Soluble in DMSO
Shipping
Room temperature
Boiling Point
703.0±60.0°C at 760 mmHg