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S-methyl-KE-298

CAT: 0931-T4282-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T4282-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143584-75-2
Target
Drug Metabolite, MMP
Related Pathways
Proteases/Proteasome, Metabolism
Purity
0.9733
Bioactivity
S-methyl-KE-298 is the second main metabolite in plasma, is a methyl conjugate of deacetyl-KE-298.KE-298 inhibits matrix metalloproteinase (MMP-1) production from rheumatoid arthritis (RA) synovial cells.
Smiles
C(CC(CSC)C(O)=O)(=O)C1=CC=C(C)C=C1
Molecular Formula
C13H16O3S
Molecular Weight
252.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S-methyl-KE-298
CAS Number143584-75-2
PubChem CID10037864
IUPAC Name4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid
Molecular FormulaC13H16O3S
Molecular Weight252.33
XLogP2.1
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity270
SMILES
CC1=CC=C(C=C1)C(=O)CC(CSC)C(=O)O
InChI
InChI=1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKey
WRIZBWMOURRWRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-methyl-KE-298
CAS: 143584-75-2
CID: 10037864
Formula: C13H16O3S
MW: 252.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.33
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass252.08201554
Monoisotopic Mass252.08201554
Topological Polar Surface Area79.7 Ų
Heavy Atom Count17
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BA7335-10S-methyl-KE-298
A19954-5S-methyl-KE-298 5mg
A19954-1S-methyl-KE-298 1mg
A19954-10S-methyl-KE-298 10mg
HY-101671RS-methyl-KE-298 (Standard)
A19954-100S-methyl-KE-298 100mg
A19954-50S-methyl-KE-298 50mg
A19954-25S-methyl-KE-298 25mg
002-82Cathepsin S (298-331) (Human)
ARC0387KE-39

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