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TLR7/8 agonist 3

CAT: 0804-HY-130797-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130797-01Size:5 mg
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Description
TLR7/8 agonist 3 (Compound II) is a potent TLR7 and TLR8 agonist, extracted from patent WO2016057618 (compound of formula (II) ) [1].
CAS Number
642473-95-8
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-3.html
Purity
99.96
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
NC(C)(C)CN1C(COCC)=NC2=C1C3=CC=CC=C3N=C2N
Molecular Formula
C17H23N5O
Molecular Weight
313.40
References & Citations
[1]Martha A. MILLER, et al. Vaccine compositions and methods of use to treat neonatal subjects.|[2]Kshirsagar TA, et al., Hydroxyalkyl substituted imidazoquinolines. WO2006098852
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 3
CAS Number642473-95-8
PubChem CID10380870
IUPAC Name1-(2-amino-2-methylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
Molecular FormulaC17H23N5O
Molecular Weight313.4
XLogP1
Topological Polar Surface Area92
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity404
SMILES
CCOCC1=NC2=C(N1CC(C)(C)N)C3=CC=CC=C3N=C2N
InChI
InChI=1S/C17H23N5O/c1-4-23-9-13-21-14-15(22(13)10-17(2,3)19)11-7-5-6-8-12(11)20-16(14)18/h5-8H,4,9-10,19H2,1-3H3,(H2,18,20)
InChIKey
SVBZCXQPNPURIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7/8 agonist 3
CAS: 642473-95-8
CID: 10380870
Formula: C17H23N5O
MW: 313.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.4
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass313.19026037
Monoisotopic Mass313.19026037
Topological Polar Surface Area92 Ų
Heavy Atom Count23
Formal Charge0
Complexity404
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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