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TLR7/8 agonist 13

CAT: 0804-HY-177300Size: 1 EachDry Ice: NoHazardous: No
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Description
TLR7/8 agonist 13 is an orally active dual agonist of TLR7 (lowest effective concentrations (LEC) [hTLR7] = 1.6 μM) and TLR8 (LEC [hTLR8] = 1.6 μM) . TLR7/8 agonist 13 exhibits agonistic activity against human peripheral blood mononuclear cells (hPBMCs) (LEC [hPBMC] = 0.5 μM) . TLR7/8 agonist 13 induces endogenous IFNα, activating myeloid dendritic cells and monocytes toward a TH1 phenotype in mice and cynomolgus monkeys. TLR7/8 agonist 13 reduces viral load and HBV surface antigen expression in a mouse model of chronic AAV-HBV infection. TLR7/8 agonist 13 has the potential to indirectly induce IFNγ, which may promote HBV antigen-specific CD8 T cell-mediated responses. TLR7/8 agonist 13 can be used to study hepatitis B virus[1].
CAS Number
1402802-45-2
UNSPSC
12352005
Target
HBV; IFNAR; Interleukin Related; Toll-like Receptor (TLR)
Related Pathways
Anti-infection; Immunology/Inflammation
Applications
COVID-19-anti-virus
Field of Research
Infection; Inflammation/Immunology
Smiles
NC(N=C1N[C@H](CCO)CCCC)=NC=C1OC
Molecular Formula
C12H22N4O2
Molecular Weight
254.33
References & Citations
[1]McGowan D, et al. Novel Pyrimidine Toll-like Receptor 7 and 8 Dual Agonists to Treat Hepatitis B Virus. J Med Chem. 2016 Sep 8;59 (17) :7936-49.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7; TLR8

Chemical Information

(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
CAS Number1402802-45-2
PubChem CID66575871
IUPAC Name(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
Molecular FormulaC12H22N4O2
Molecular Weight254.33
XLogP2.2
Topological Polar Surface Area93.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count18
Formal Charge0
Complexity218
SMILES
CCCC[C@@H](CCO)NC1=NC(=NC=C1OC)N
InChI
InChI=1S/C12H22N4O2/c1-3-4-5-9(6-7-17)15-11-10(18-2)8-14-12(13)16-11/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1
InChIKey
VHYHGSJSNJIJDN-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
CAS: 1402802-45-2
CID: 66575871
Formula: C12H22N4O2
MW: 254.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.33
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass254.17427596
Monoisotopic Mass254.17427596
Topological Polar Surface Area93.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity218
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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