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COX-2-IN-6

CAT: 0804-HY-115866-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-115866-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
COX-2-IN-6 (compound 10) is an orally active, gut-restricted and selective cyclooxygenase-2 (COX-2) inhibitor for colorectal Chemoprevention of cancer. COX-2-IN-6 selectively targets COX-2 with an IC50 of 0.84 μM and a Ki of 69 nM. COX-2-IN-6 also inhibits COX-2-driven PGE2 synthesis with an IC50 of 0.60 μM[1].
CAS Number
2756347-91-6
UNSPSC
12352005
Target
COX
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cox-2-in-6.html
Purity
98.80
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CCCOC1=NC(OCC(C)(O)C)=C(C=C1CO)C2=CC=C(C=C2)S(C)(=O)=O
Molecular Formula
C20H27NO6S
Molecular Weight
409.50
References & Citations
[1]Zhang Z, et al. Gut-Restricted Selective Cyclooxygenase-2 (COX-2) Inhibitors for Chemoprevention of Colorectal Cancer. J Med Chem. 2021 Aug 12;64 (15) :11570-11596.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
COX-2

Chemical Information

Cox-2-IN-6
CAS Number2756347-91-6
PubChem CID156587566
IUPAC Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
Molecular FormulaC20H27NO6S
Molecular Weight409.5
XLogP2.3
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity568
SMILES
CCCOC1=NC(=C(C=C1CO)C2=CC=C(C=C2)S(=O)(=O)C)OCC(C)(C)O
InChI
InChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3
InChIKey
MIGCLPHEGAEITL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cox-2-IN-6
CAS: 2756347-91-6
CID: 156587566
Formula: C20H27NO6S
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass409.15590875
Monoisotopic Mass409.15590875
Topological Polar Surface Area114 Ų
Heavy Atom Count28
Formal Charge0
Complexity568
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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