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TLR7/8 agonist 6

CAT: 0804-HY-145885-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145885-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TLR7/8 agonist 6 (Compound 4) is the potent agonist of TLR7/8 with IC50s of 0.18 and 5.34 μM, respectively. TLR7/8 agonist 6 is an imidazoquinoline derivative compound. Toll-like receptors (TLRs) 7 and 8 are key targets in the development of immunomodulatory drugs for researching infectious disease, cancer, and autoimmune disorders[1].
CAS Number
2115702-83-3
UNSPSC
12352005
Target
Toll-like Receptor (TLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/tlr7-8-agonist-6.html
Purity
98.93
Solubility
DMSO : 20 mg/mL (ultrasonic; heat to 60°C)
Smiles
CCCCC1=NC2=C(N=C3C=C(C=CC3=C2N1CC4=CC=C(CN)C=C4)C(OC)=O)N
Molecular Formula
C24H27N5O2
Molecular Weight
417.50
References & Citations
[1]Yang M, et al. Toll-like receptor 7 and 8 imidazoquinoline-based agonist/antagonist pairs. Bioorg Med Chem Lett. 2022;59:128548.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

TLR7/8 agonist 6
CAS Number2115702-83-3
PubChem CID130289687
IUPAC Namemethyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate
Molecular FormulaC24H27N5O2
Molecular Weight417.5
XLogP3.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity597
SMILES
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)CN)C4=C(C=C(C=C4)C(=O)OC)N=C2N
InChI
InChI=1S/C24H27N5O2/c1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26/h6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27)
InChIKey
MZRQRPABQLFPGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7/8 agonist 6
CAS: 2115702-83-3
CID: 130289687
Formula: C24H27N5O2
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass417.21647512
Monoisotopic Mass417.21647512
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity597
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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