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Anti-inflammatory agent 106

CAT: 0804-HY-176865Size: 1 EachDry Ice: NoHazardous: No
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Description
Anti-inflammatory agent 106 (Example 2) is a derivative of Paeonol. Anti-inflammatory agent 106 has potent anti-inflammatory activity. Anti-inflammatory agent 106 effectively inhibits xylene-induced ear swelling in mouse models. Anti-inflammatory agent 106 can be used for inflammatory diseases like rheumatoid arthritis, psoriasis and type 1 diabetes research[1].
CAS Number
2460280-43-5
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Inflammation/Immunology
Smiles
O=C(C1=CSC2=C1N=CC(C3=CN=CC=N3)=C2)OC4=CC(OC)=CC=C4C(C)=O
Molecular Formula
C21H15N3O4S
Molecular Weight
405.43
References & Citations
[1]Wei W, et al. Paeonol ester derivative and preparation method and application thereof. CN111217726A. 2020-06-02.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Anti-inflammatory agent 106
CAS Number2460280-43-5
PubChem CID178421058
IUPAC Name(2-acetyl-5-methoxyphenyl) 6-pyrazin-2-ylthieno[3,2-b]pyridine-3-carboxylate
Molecular FormulaC21H15N3O4S
Molecular Weight405.4
XLogP2.5
Topological Polar Surface Area120
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity606
SMILES
CC(=O)C1=C(C=C(C=C1)OC)OC(=O)C2=CSC3=C2N=CC(=C3)C4=NC=CN=C4
InChI
InChI=1S/C21H15N3O4S/c1-12(25)15-4-3-14(27-2)8-18(15)28-21(26)16-11-29-19-7-13(9-24-20(16)19)17-10-22-5-6-23-17/h3-11H,1-2H3
InChIKey
HVAVRLSIMDPYSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anti-inflammatory agent 106
CAS: 2460280-43-5
CID: 178421058
Formula: C21H15N3O4S
MW: 405.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.4
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass405.07832714
Monoisotopic Mass405.07832714
Topological Polar Surface Area120 Ų
Heavy Atom Count29
Formal Charge0
Complexity606
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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