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Chemical structure of Seco-DUBA

GC63184

Seco-DUBA

Also known as N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide

Seco-DUBA is a duocarmycin (DUBA) prodrug containing two hydroxyl groups, which can each be used for coupling to an antibody via a linker

ChemicalCAS1227961-59-2MW526.97FormulaC29H23ClN4O4
CAS number
1227961-59-2
Molecular weight
526.97
Formula
C29H23ClN4O4
Solubility
DMSO ： 100 mg/mL (189·76 mM; ultrasonic and warming and heat to 60°C)
InChIKey
VQAFBYLFRCCWNB-GOSISDBHSA-N
Catalogue number
GC63184
Brand
GLPBIO
Computed properties PubChem CID 46240929 · XLogP 5.3 · TPSA 107 Ų · H-bond donors 3
XLogP
5.3
TPSA
107 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
38

SMILES CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)O

Computed descriptors from PubChem (CID 46240929), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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