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Chemical structure of Brexpiprazole S-oxide-d8

GC68806

Brexpiprazole S-oxide-d8

Also known as 7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one

Brexpiprazole S-oxide-d8 is the deuterated form of Brexpiprazole S-oxide· Brexpiprazole S-oxide is the main metabolite of Brexpiprazole and is metabolized by cytochrome P450 3A4 (CYP3A4)· Brexpiprazole is an atypical antipsychotic drug that acts as a partial agonist of human 5-HT1A and dopamine receptors with Ki values of 0·12 nM and 0·3 nM, respectively· It also acts as an antagonist of the 5-HT2A receptor with a Ki value of 0·47 nM

ChemicalCAS2748605-29-8MW457.61FormulaC25H19D8N3O3S
CAS number
2748605-29-8
Molecular weight
457.61
Formula
C25H19D8N3O3S
Solubility
DMSO : 25 mg/mL (54·63 mM; Need ultrasonic)
InChIKey
VJYXYAVCCLPIPM-DHNBGMNGSA-N
Catalogue number
GC68806
Brand
GLPBIO
Computed properties PubChem CID 145925686 · 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 [2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)([2H])[2H])([2H])[2H])C4=C5C=CS(=O)C5=CC=C4)([2H])[2H])[2H]

Computed descriptors from PubChem (CID 145925686), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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