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Chemical structure of Brexpiprazole S-oxide

GC60662

Brexpiprazole S-oxide

Also known as 7-[4-[4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one

Brexpiprazole S-oxide (DM-3411) is a main metabolite of Brexpiprazole and is metabolized by cytochrome P450 3A4 (CYP3A4)

ChemicalCAS1191900-51-2MW449.57FormulaC25H27N3O3S
CAS number
1191900-51-2
Molecular weight
449.57
Formula
C25H27N3O3S
Solubility
DMSO : 25 mg/mL (55·61 mM; Need ultrasonic)
InChIKey
VJYXYAVCCLPIPM-UHFFFAOYSA-N
Catalogue number
GC60662
Brand
GLPBIO
Computed properties PubChem CID 44256485 · XLogP 3.1 · TPSA 81.1 Ų · H-bond donors 1
XLogP
3.1
TPSA
81.1 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
32

SMILES C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)C5=CC=C4

Computed descriptors from PubChem (CID 44256485), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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