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AHR agonist 4

CAT: 0804-HY-155505Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-155505Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AHR agonist 4 (compound 24e) is an agonist of Aryl hydrocarbon receptor (AHR), assocaited with the immune balance of Th17/22 and Treg cells. AHR agonist 4 serves as a lead compound for anti-psoriasis drug, alleviates imiquimod (IMQ) -induced psoriasis-like skin lesion[1]. AHR agonist 4 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2953023-30-6
UNSPSC
12352005
Target
Aryl Hydrocarbon Receptor
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ahr-agonist-4.html
Solubility
10 mM in DMSO
Smiles
C#CCN1C(/C(NC1=S)=C/C2=NNC3=C2C=CC=C3)=O
Molecular Formula
C14H10N4OS
Molecular Weight
282.32
References & Citations
[1]Zhang G, et al. Discovery of 5- ((1H-indazol-3-yl) methylene) -2-thioxoimidazolidin-4-one derivatives as a new class of AHR agonists with anti-psoriasis activity in a mouse model. Bioorg Med Chem Lett. 2023 Jun 20;92:129383.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AHR agonist 4
CAS Number2953023-30-6
PubChem CID168476017
IUPAC Name4-hydroxy-5-[(Z)-indazol-3-ylidenemethyl]-3-prop-2-ynyl-1H-imidazole-2-thione
Molecular FormulaC14H10N4OS
Molecular Weight282.32
XLogP1.8
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity583
SMILES
C#CCN1C(=C(NC1=S)/C=C\2/C3=CC=CC=C3N=N2)O
InChI
InChI=1S/C14H10N4OS/c1-2-7-18-13(19)12(15-14(18)20)8-11-9-5-3-4-6-10(9)16-17-11/h1,3-6,8,19H,7H2,(H,15,20)/b11-8-
InChIKey
XPTQASHTNTVBCS-FLIBITNWSA-N
Chemical Structure
2D Structure
2D structure of AHR agonist 4
CAS: 2953023-30-6
CID: 168476017
Formula: C14H10N4OS
MW: 282.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.32
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass282.05753213
Monoisotopic Mass282.05753213
Topological Polar Surface Area92.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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