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2,5-Dimethylcelecoxib

CAT: 0804-HY-W010995-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W010995-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2,5-Dimethylcelecoxib is an analogue of celecoxib with anticancer activity but without COX-2 inhibitory activity. 2,5-Dimethylcelecoxib exerts its anti-cancer cell proliferation effect by inhibiting the core mechanism of the Wnt/β-catenin signaling pathway. 2,5-Dimethylcelecoxib also inhibits T-cell factor-dependent transcriptional activity and inhibits expression of the Wnt/β-catenin target gene products cyclin D1 and survivin[1].
CAS Number
457639-26-8
UNSPSC
12352005
Hazard Statement
H301
Target
Survivin; Wnt; β-catenin
Type
Reference compound
Related Pathways
Apoptosis; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/2-5-dimethylcelecoxib.html
Purity
99.57
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=S(C1=CC=C(N2N=C(C(F)(F)F)C=C2C3=CC(C)=CC=C3C)C=C1)(N)=O
Molecular Formula
C18H16F3N3O2S
Molecular Weight
395.40
Precautions
H301
References & Citations
[1]Egashira I, et al. Celecoxib and 2,5-dimethylcelecoxib inhibit intestinal cancer growth by suppressing the Wnt/β-catenin signaling pathway. Cancer Sci. 2017 Jan;108 (1) :108-115.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2,5-Dimethylcelecoxib

2,5-dimethylcelecoxib is an organic molecular entity. It has a role as a geroprotector.

CAS Number457639-26-8
PubChem CID11545682
IUPAC Name4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.4
XLogP3.8
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity614
SMILES
CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKey
NTFOSUUWGCDXEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethylcelecoxib
CAS: 457639-26-8
CID: 11545682
Formula: C18H16F3N3O2S
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass395.09153242
Monoisotopic Mass395.09153242
Topological Polar Surface Area86.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity614
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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