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EP2 receptor antagonist-3

CAT: 0931-T211961-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211961-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799626-16-6
Target
Prostaglandin Receptor, Beta Amyloid
Related Pathways
Immunology/Inflammation, Neuroscience, GPCR/G Protein
Bioactivity
EP2 receptor antagonist-3 is a selective antagonist of the EP2 receptor, with an IC50 of 8 nM determined in the hEP2 SPA assay and an IC50 of 50 nM in the hEP2 cAMP assay. It enhances macrophage-mediated clearance of Amyloid-β plaques. In CD-1 mice, it shows moderate clearance and good exposure, and exhibits good central nervous system (CNS) exposure in both mice and rats. EP2 receptor antagonist-3 is applicable for research in Alzheimer's disease.
Smiles
O=C1C=C(C=CN1)CN2CC3=CC(=CC(Cl)=C3OCC2)N4C=CC=5C=C(F)C=CC54
Molecular Formula
C23H19ClFN3O2
Molecular Weight
423.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one

a prostaglandin E2 receptor subtype 2 antagonist; structure in first source

CAS Number1799626-16-6
PubChem CID56927669
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.9
XLogP3.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity717
SMILES
C1COC2=C(CN1CC3=CC(=O)NC=C3)C=C(C=C2Cl)N4C=CC5=C4C=CC(=C5)F
InChI
InChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29)
InChIKey
JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CAS: 1799626-16-6
CID: 56927669
Formula: C23H19ClFN3O2
MW: 423.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.9
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass423.1149827
Monoisotopic Mass423.1149827
Topological Polar Surface Area46.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity717
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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