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TLR7/8 agonist 8

CAT: 0804-HY-153543-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153543-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TLR7/8 agonist 8 (compound 24m) is a potent toll-like receptor 7/8 (TLR7/8) dual agonist, with EC50s of 27 and 12 nM for hTLR7 and hTLR8, respectively. TLR7/8 agonist 8 can improve the antitumor activity of PD-1/PD-L1 blockade[1].
CAS Number
2649170-16-9
UNSPSC
12352005
Target
Toll-like Receptor (TLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tlr7-8-agonist-8.html
Purity
98.69
Solubility
10 mM in DMSO
Smiles
CCCCNC1=C2N=C(CC3=CC=C(CN4CC5(C4)COC5)C=C3)C=CC2=NC(N)=N1
Molecular Formula
C24H30N6O
Molecular Weight
418.53
References & Citations
[1]Wang Z, et, al. Structure-Based Design of Highly Potent Toll-like Receptor 7/8 Dual Agonists for Cancer Immunotherapy. J Med Chem. 2021 Jun 10;64 (11) :7507-7532.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7; TLR8

Chemical Information

TLR7/8 agonist 8
CAS Number2649170-16-9
PubChem CID166628981
IUPAC Name4-N-butyl-6-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
Molecular FormulaC24H30N6O
Molecular Weight418.5
XLogP3.1
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity570
SMILES
CCCCNC1=NC(=NC2=C1N=C(C=C2)CC3=CC=C(C=C3)CN4CC5(C4)COC5)N
InChI
InChI=1S/C24H30N6O/c1-2-3-10-26-22-21-20(28-23(25)29-22)9-8-19(27-21)11-17-4-6-18(7-5-17)12-30-13-24(14-30)15-31-16-24/h4-9H,2-3,10-16H2,1H3,(H3,25,26,28,29)
InChIKey
MJIGXQDERFISLK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7/8 agonist 8
CAS: 2649170-16-9
CID: 166628981
Formula: C24H30N6O
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass418.24810960
Monoisotopic Mass418.24810960
Topological Polar Surface Area89.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity570
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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