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COX-2-IN-47

CAT: 0804-HY-161994Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-161994Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
COX-2-IN-47 (compound 6c) is a selective COX-2 inhibitor with IC50 value of 0.03 μM. COX-2-IN-47 has antiedema activity[1].
CAS Number
2043670-02-4
UNSPSC
12352005
Target
COX
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cox-2-in-47.html
Smiles
O=C(O)COC1=CC=C(C2=NNC(C3=CC=C(OC)C=C3)C2)C=C1
Molecular Formula
C18H18N2O4
Molecular Weight
326.35
References & Citations
[1]Elgohary MK, et al. Novel anti-inflammatory agents featuring phenoxy acetic acid moiety as a pharmacophore for selective COX-2 inhibitors: Synthesis, biological evaluation, histopathological examination and molecular modeling investigation. Bioorg Chem. 2024 Nov;152:107727.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
COX-2

Chemical Information

Cox-2-IN-47
CAS Number2043670-02-4
PubChem CID172638508
IUPAC Name2-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]acetic acid
Molecular FormulaC18H18N2O4
Molecular Weight326.3
XLogP2.9
Topological Polar Surface Area80.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity452
SMILES
COC1=CC=C(C=C1)C2CC(=NN2)C3=CC=C(C=C3)OCC(=O)O
InChI
InChI=1S/C18H18N2O4/c1-23-14-6-2-12(3-7-14)16-10-17(20-19-16)13-4-8-15(9-5-13)24-11-18(21)22/h2-9,16,19H,10-11H2,1H3,(H,21,22)
InChIKey
UEIRRFDHJPJAJD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cox-2-IN-47
CAS: 2043670-02-4
CID: 172638508
Formula: C18H18N2O4
MW: 326.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.3
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass326.12665706
Monoisotopic Mass326.12665706
Topological Polar Surface Area80.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity452
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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