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Chemical structure of DM4-SMCC

GC38479

DM4-SMCC

Also known as (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

DM4-SMCC is a drug-linker conjugate for ADC with antitumor activity by using DM4 (an antitubulin agent), linked via the non-cleavable SMCC linker

ChemicalCAS1228105-52-9MW1114.69FormulaC54H72ClN5O16S
CAS number
1228105-52-9
Molecular weight
1114.69
Formula
C54H72ClN5O16S
Solubility
Soluble in DMSO
InChIKey
VYNFFBGYRBMGDS-NPCPMBKGSA-N
Catalogue number
GC38479
Brand
GLPBIO
Computed properties PubChem CID 129896993 · XLogP 3 · TPSA 283 Ų · H-bond donors 2
XLogP
3
TPSA
283 Ų
H-bond donors
2
H-bond acceptors
17
Rotatable bonds
16
Heavy atoms
77

SMILES C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)\C)OC)(NC(=O)O2)O

Computed descriptors from PubChem (CID 129896993), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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