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Sigma-2 Radioligand 1

CAT: 0013-GTR19234640-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234640-01Size:50 mg
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Description
Sigma-2 Radioligand 1 is a selective small molecule with high specificity for Sigma-2 receptors. Its [18F]-labeled version enables clear tumor visualization in preclinical PET/CT imaging due to high uptake and favorable tumor-to-background ratios, as demonstrated in U87MG glioma xenograft models.
CAS Number
2860554-32-9
Field of Research
Pharmacology & Drug Discovery
Smiles
C (CCCN1CC=2C (CC1) =CC (OC) =C (OC) C2) N3C=4C (N (CCF) C3=O) =CC=CC4
Molecular Formula
C24H30FN3O3
Molecular Weight
427.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sigma-2 Radioligand 1
CAS Number2860554-32-9
PubChem CID168679857
IUPAC Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(2-fluoroethyl)benzimidazol-2-one
Molecular FormulaC24H30FN3O3
Molecular Weight427.5
XLogP3.5
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity594
SMILES
COC1=C(C=C2CN(CCC2=C1)CCCCN3C4=CC=CC=C4N(C3=O)CCF)OC
InChI
InChI=1S/C24H30FN3O3/c1-30-22-15-18-9-13-26(17-19(18)16-23(22)31-2)11-5-6-12-27-20-7-3-4-8-21(20)28(14-10-25)24(27)29/h3-4,7-8,15-16H,5-6,9-14,17H2,1-2H3
InChIKey
BJPCFIBNHQQLQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sigma-2 Radioligand 1
CAS: 2860554-32-9
CID: 168679857
Formula: C24H30FN3O3
MW: 427.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass427.22711999
Monoisotopic Mass427.22711999
Topological Polar Surface Area45.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity594
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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