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SC-58125 (Standard)

CAT: 0804-HY-W013164RSize: 1 EachDry Ice: NoHazardous: No
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Description
SC-58125 is a potent and selective inhibitor of cyclooxygenase 2 (COX-2), with an IC50 of 0.04 μM. SC-58125 exhibits antitumor activity in vitro and in vivo. SC-58125 also can inhibit edema at the inflammatory site and has analgesic effect[1][2][3].
CAS Number
162054-19-5
UNSPSC
12352005
Target
COX
Related Pathways
Immunology/Inflammation
Field of Research
Cancer; Inflammation/Immunology
Smiles
FC(C1=NN(C2=CC=C(S(=O)(C)=O)C=C2)C(C3=CC=C(F)C=C3)=C1)(F)F
Molecular Formula
C17H12F4N2O2S
Molecular Weight
384.35
References & Citations
[1]Gierse JK, et, al. A single amino acid difference between cyclooxygenase-1 (COX-1) and -2 (COX-2) reverses the selectivity of COX-2 specific inhibitors. J Biol Chem. 1996 Jun 28; 271 (26) : 15810-4.|[2]Seibert K, et, al. Pharmacological and biochemical demonstration of the role of cyclooxygenase 2 in inflammation and pain. Proc Natl Acad Sci U S A. 1994 Dec 6; 91 (25) : 12013-7.|[3]Williams CS, et, al. A cyclooxygenase-2 inhibitor (SC-58125) blocks growth of established human colon cancer xenografts. Neoplasia. Sep-Oct 2001; 3 (5) : 428-36.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole

SC-58125 is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as an antineoplastic agent and a cyclooxygenase 2 inhibitor. It is a member of pyrazoles, a sulfone and an organofluorine compound.

CAS Number162054-19-5
PubChem CID115239
IUPAC Name5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
Molecular FormulaC17H12F4N2O2S
Molecular Weight384.3
XLogP3.8
Topological Polar Surface Area60.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity577
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKey
JHBIMJKLBUMNAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CAS: 162054-19-5
CID: 115239
Formula: C17H12F4N2O2S
MW: 384.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.3
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass384.05556145
Monoisotopic Mass384.05556145
Topological Polar Surface Area60.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity577
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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