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Brexpiprazole S-oxide

CAT: 0931-T10612-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10612-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1191900-51-2
Target
5-HT Receptor, Dopamine Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
Brexpiprazole S-oxide (DM-3411), a primary metabolite of Brexpiprazole, acts as a partial agonist of human 5-HT1A and dopamine receptors with Ki values of 0.12 nM and 0.3 nM, respectively.
Smiles
O=C1C=CC=2C=CC(OCCCCN3CCN(C4=CC=CC5=C4C=CS5=O)CC3)=CC2N1
Molecular Formula
C25H27N3O3S
Molecular Weight
449.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2(1H)-Quinolinone, 7-(4-(4-(1-oxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS Number1191900-51-2
PubChem CID44256485
IUPAC Name7-[4-[4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O3S
Molecular Weight449.6
XLogP3.1
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity749
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)C5=CC=C4
InChI
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)
InChIKey
VJYXYAVCCLPIPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(1H)-Quinolinone, 7-(4-(4-(1-oxidobenzo(b)thien-4-yl)-1-piperazinyl)butoxy)-
CAS: 1191900-51-2
CID: 44256485
Formula: C25H27N3O3S
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass449.17731291
Monoisotopic Mass449.17731291
Topological Polar Surface Area81.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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443423Brexpiprazole S-Oxide
MBS5766226Brexpiprazole S-oxide D8
HY-133152S-01Brexpiprazole S-oxide-d8
AR-B01961-01Brexpiprazole N-Oxide
AR-B07613-01Brexpiprazole N4-Oxide
CS-P-00758Brexpiprazole Impurity 3 (Brexpiprazole N-Oxide)
AR-B01981-01Brexpiprazole Di-N-Oxide
AR-B07598-01Brexpiprazole-d8 N-Oxide
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