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TLR7/8 agonist 9

CAT: 0804-HY-153544Size: 1 EachDry Ice: NoHazardous: No
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Description
TLR7/8 agonist 9 (Compound 25a) is a TLR7/8 agonist, with EC50s of 40 nM and 23 nM for hTLR7/8. TLR7/8 agonist 9 has anti-tumor activity and improves the antitumor activity of PD-1/PD-L1 blockade. TLR7/8 agonist 9 can be used for research of cancer immunotherapy[1].
CAS Number
2649170-17-0
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-9.html
Solubility
10 mM in DMSO
Smiles
NC1=NC(NCCOC)=C2C(C=CC(CC3=CC=C(CN(C)C)C=C3)=N2)=N1
Molecular Formula
C20H26N6O
Molecular Weight
366.46
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
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7; TLR8

Chemical Information

TLR7/8 agonist 9
CAS Number2649170-17-0
PubChem CID166635267
IUPAC Name6-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-N-(2-methoxyethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
Molecular FormulaC20H26N6O
Molecular Weight366.5
XLogP2.2
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity429
SMILES
CN(C)CC1=CC=C(C=C1)CC2=NC3=C(C=C2)N=C(N=C3NCCOC)N
InChI
InChI=1S/C20H26N6O/c1-26(2)13-15-6-4-14(5-7-15)12-16-8-9-17-18(23-16)19(22-10-11-27-3)25-20(21)24-17/h4-9H,10-13H2,1-3H3,(H3,21,22,24,25)
InChIKey
UQHYCVOVYJQJOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7/8 agonist 9
CAS: 2649170-17-0
CID: 166635267
Formula: C20H26N6O
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass366.21680947
Monoisotopic Mass366.21680947
Topological Polar Surface Area89.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity429
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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