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GPR52 agonist-1

CAT: 0804-HY-147395-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147395-01Size:5 mg
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Description
GPR52 agonist-1 is a potent, orally active and blood-brain barrier (BBB) penetrant GPR52 agonist with an pEC50 value of 7.53. GPR52 agonist-1 affects cAMP accumulation through direct interaction with GPR52. GPR52 agonist-1 can significantly suppress Methamphetamine-induced hyperactivity in mice. Antipsychotic activity[1].
CAS Number
1207965-40-9
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
GPR52
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/gpr52-agonist-1.html
Purity
99.76
Solubility
DMSO : ≥ 100 mg/mL
Smiles
COCCNC(C1=CC(C2=C3SC(CC4=CC(Cl)=CC(F)=C4)=CC3=CC=C2)=CC=C1)=O
Molecular Formula
C25H21ClFNO2S
Molecular Weight
453.96
Precautions
H315, H319, H335
References & Citations
[1]Setoh M, et al. Discovery of the first potent and orally available agonist of the orphan G-protein-coupled receptor 52. J Med Chem. 2014 Jun 26;57 (12) :5226-37.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-(2-(3-chloro-5-fluorobenzyl)-1-benzothiophen-7-yl)-N-(2-methoxyethyl)benzamide

a GPR52 agonist; structure in first source

CAS Number1207965-40-9
PubChem CID59193920
IUPAC Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
Molecular FormulaC25H21ClFNO2S
Molecular Weight454.0
XLogP6.4
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity596
SMILES
COCCNC(=O)C1=CC=CC(=C1)C2=CC=CC3=C2SC(=C3)CC4=CC(=CC(=C4)Cl)F
InChI
InChI=1S/C25H21ClFNO2S/c1-30-9-8-28-25(29)19-6-2-4-17(13-19)23-7-3-5-18-14-22(31-24(18)23)12-16-10-20(26)15-21(27)11-16/h2-7,10-11,13-15H,8-9,12H2,1H3,(H,28,29)
InChIKey
YNXYTOJEFCKHEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-(3-chloro-5-fluorobenzyl)-1-benzothiophen-7-yl)-N-(2-methoxyethyl)benzamide
CAS: 1207965-40-9
CID: 59193920
Formula: C25H21ClFNO2S
MW: 454.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.0
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass453.0965559
Monoisotopic Mass453.0965559
Topological Polar Surface Area66.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity596
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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