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Chemical structure of Ethaselen

GC63488

Ethaselen

Also known as 2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one

Ethaselen (BBSKE) is an orally active, selective thioredoxin reductase (TrxR) inhibitor with IC50s of 0·5 and 0·35 μM for the wild-type human TrxR1 and rat TrxR1, respectively· Ethaselen specifically binds to the unique selenocysteine-cysteine redox pair in the C-terminal active site of mammalian TrxR1· Ethaselen, an organoselenium compound, is a potent antitumor candidate that exerts potent inhibition on non-small cell lung cancer (NSCLC) by targeting TrxR

ChemicalCAS217798-39-5MW422.2FormulaC16H12N2O2Se2
CAS number
217798-39-5
Molecular weight
422.2
Formula
C16H12N2O2Se2
Solubility
DMSO ： 12·5 mg/mL (29·61 mM; ultrasonic and warming and heat to 60°C)
InChIKey
SFFSGPCYJCMDJM-UHFFFAOYSA-N
Catalogue number
GC63488
Brand
GLPBIO
Computed properties PubChem CID 10387485 · TPSA 40.6 Ų · H-bond donors 0 · H-bond acceptors 2
TPSA
40.6 Ų
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
3
Heavy atoms
22

SMILES C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3

Computed descriptors from PubChem (CID 10387485), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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