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TLR7/8 agonist 8

CAT: 0013-GTR19218787-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218787-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Compound 24m is a potent dual TLR7/8 agonist with EC50 values of 27 nM (hTLR7) and 12 nM (hTLR8) . It is utilized in immuno-oncology research to study innate immune activation and has been shown in published studies to synergize with PD-1/PD-L1 blockade in preclinical tumor models.
CAS Number
2649170-16-9
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery; Cell Biology
Smiles
C (N1CC2 (C1) COC2) C3=CC=C (CC4=NC5=C (C=C4) N=C (N) N=C5NCCCC) C=C3
Molecular Formula
C24H30N6O
Molecular Weight
418.53
Storage Conditions
-20°C
Notes
For research use only.

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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