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COX-1/2-IN-2

CAT: 0804-HY-115967Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-115967Size:1 Each
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Description
COX-1/2-IN-2 is a potent COX1/2 inhibitor. COX-1/2-IN-2 exhibits significant inhibitory effect against COX-1 and COX-2 inhibitor with IC50 values of 9.7 ± 0.09 µM and 4.6 ± 1.45 µM, respectively[1].
CAS Number
2882832-86-0
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-1-2-in-2.html
Solubility
10 mM in DMSO
Smiles
CC1=[N+](C(C2=CC=C(C=C2)Cl)=NC3=CC=C(C=C31)I)[O-]
Molecular Formula
C15H10ClIN2O
Molecular Weight
396.61
References & Citations
[1]Malose J. Mphahlele, et al. Synthesis, in vitro and in silico enzyme (COX-1/2 & LOX-5), free radical scavenging and cytotoxicity profiling of the 2,4-dicarbo substituted quinazoline 3-oxides. Medicinal Chemistry Research volume 31, pages146–164 (2022)
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
COX-1; COX-2

Chemical Information

Cox-1/2-IN-2
CAS Number2882832-86-0
PubChem CID162344913
IUPAC Name2-(4-chlorophenyl)-6-iodo-4-methyl-3-oxidoquinazolin-3-ium
Molecular FormulaC15H10ClIN2O
Molecular Weight396.61
XLogP3.9
Topological Polar Surface Area38.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity338
SMILES
CC1=C2C=C(C=CC2=NC(=[N+]1[O-])C3=CC=C(C=C3)Cl)I
InChI
InChI=1S/C15H10ClIN2O/c1-9-13-8-12(17)6-7-14(13)18-15(19(9)20)10-2-4-11(16)5-3-10/h2-8H,1H3
InChIKey
CXLUYTKUJDTZLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cox-1/2-IN-2
CAS: 2882832-86-0
CID: 162344913
Formula: C15H10ClIN2O
MW: 396.61
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.61
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass395.95264
Monoisotopic Mass395.95264
Topological Polar Surface Area38.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity338
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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