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COX-2-IN-30

CAT: 0804-HY-149269Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149269Size:1 Each
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Description
COX-2-IN-30 is a benzenesulfonamide derivative, as well as an orally active and dual inhibitor of COX (IC50=49 nM for COX-2, 10.4 μM for COX-1) and 5-LOX (IC50=2.4 μM) . COX-2-IN-30 also inhibits transmembrane hCA IX and hCA XII isoform with nanomolar calss Ki values. COX-2-IN-30 exhibits analgesic, anti-inflammatory, and ulcerogenic activities, and does not show acute gastric effect[1].
CAS Number
1160498-08-7
UNSPSC
12352005
Target
Carbonic Anhydrase; COX; LOX-1
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cox-2-in-30.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(N(N=C1)C2=CC=C(C=C2)S(N)(=O)=O)N)N/N=C/C3=CC=CC=C3
Molecular Formula
C17H16N6O3S
Molecular Weight
384.41
References & Citations
[1]Ragab MA, et al. 4- (5-Amino-pyrazol-1-yl) benzenesulfonamide derivatives as novel multi-target anti-inflammatory agents endowed with inhibitory activity against COX-2, 5-LOX and carbonic anhydrase: Design, synthesis, and biological assessments. Eur J Med Chem. 2023 Mar 15;250:115180.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CA II; CA I; CA IX; CA XII; COX-1; COX-2

Chemical Information

Cox-2-IN-30
CAS Number1160498-08-7
PubChem CID42612240
IUPAC Name5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
Molecular FormulaC17H16N6O3S
Molecular Weight384.4
XLogP1.6
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity636
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)S(=O)(=O)N)N
InChI
InChI=1S/C17H16N6O3S/c18-16-15(17(24)22-20-10-12-4-2-1-3-5-12)11-21-23(16)13-6-8-14(9-7-13)27(19,25)26/h1-11H,18H2,(H,22,24)(H2,19,25,26)/b20-10+
InChIKey
GROWJVVYZNHPQX-KEBDBYFISA-N
Chemical Structure
2D Structure
2D structure of Cox-2-IN-30
CAS: 1160498-08-7
CID: 42612240
Formula: C17H16N6O3S
MW: 384.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass384.10045957
Monoisotopic Mass384.10045957
Topological Polar Surface Area154 Ų
Heavy Atom Count27
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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