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COX-2/sEH-IN-1

CAT: 0804-HY-146704Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146704Size:1 Each
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Description
COX-2/sEH-IN-1 (Compound 9c) is an orally active, dual COX-2 and sEH (soluble epoxide hydrolase) inhibitor with IC50 values of 1.24 μM and 0.40 nM against COX-2 and sEH, respectively. COX-2/sEH-IN-1 shows improved anti-inflammatory activity and highly reduced cardiovascular risks[1].
CAS Number
2474977-38-1
UNSPSC
12352005
Target
COX; Epoxide Hydrolase
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/cox-2-seh-in-1.html
Solubility
10 mM in DMSO
Smiles
NS(=O)(C1=CC=C(C=C1)N2N=C(C=C2C3=CC=CC=C3)NC(NC4=CC=C(C=C4)C(F)(F)F)=O)=O
Molecular Formula
C23H18F3N5O3S
Molecular Weight
501.48
References & Citations
[1]Ahmed H Abdelazeem, et al. Discovery of novel urea-diarylpyrazole hybrids as dual COX-2/sEH inhibitors with improved anti-inflammatory activity and highly reduced cardiovascular risks. Eur J Med Chem. 2020 Nov 1;205:112662.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
COX-1; COX-2

Chemical Information

COX-2/sEH-IN-1
CAS Number2474977-38-1
PubChem CID162666184
IUPAC Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.5
XLogP3.9
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity815
SMILES
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)NC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C23H18F3N5O3S/c24-23(25,26)16-6-8-17(9-7-16)28-22(32)29-21-14-20(15-4-2-1-3-5-15)31(30-21)18-10-12-19(13-11-18)35(27,33)34/h1-14H,(H2,27,33,34)(H2,28,29,30,32)
InChIKey
ZBEQKLACMVOCMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of COX-2/sEH-IN-1
CAS: 2474977-38-1
CID: 162666184
Formula: C23H18F3N5O3S
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass501.10824511
Monoisotopic Mass501.10824511
Topological Polar Surface Area127 Ų
Heavy Atom Count35
Formal Charge0
Complexity815
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

CatalogName
T63398-01COX-2/sEH-IN-1
GTR19234653-01SEH-IN-1
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GTR19274487-01SEH/FLAP-IN-2
T87376-01SEH/HDAC6-IN-1
T64291-01SEH inhibitor-1
MBS5822834sEH/FLAP-IN-1
MBS5806843sEH/AChE-IN-1

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