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TLR7-IN-1

CAT: 0804-HY-163398Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-163398Size:1 Each
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Description
TLR7-IN-1 (compound 16-A) is a TLR7 inhibitor with an EC50 value of 0.001 µM[1].
CAS Number
3026308-79-9
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-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=NC([P@](CC)(C)=O)=NC(N)=C2N1)CC(C=C3)=CN=C3OCCN(C)C
Molecular Formula
C18H26N7O3P
Molecular Weight
419.42
References & Citations
[1]Chungen Liang, et al. Phosphorylpurinone compounds for the treatment of cancer. WO2024013205A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7

Chemical Information

6-amino-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-[ethyl(methyl)phosphoryl]-7H-purin-8-one
CAS Number3026308-79-9
PubChem CID178203297
IUPAC Name6-amino-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-[ethyl(methyl)phosphoryl]-7H-purin-8-one
Molecular FormulaC18H26N7O3P
Molecular Weight419.4
XLogP-0.5
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity622
SMILES
CCP(=O)(C)C1=NC(=C2C(=N1)N(C(=O)N2)CC3=CN=C(C=C3)OCCN(C)C)N
InChI
InChI=1S/C18H26N7O3P/c1-5-29(4,27)17-22-15(19)14-16(23-17)25(18(26)21-14)11-12-6-7-13(20-10-12)28-9-8-24(2)3/h6-7,10H,5,8-9,11H2,1-4H3,(H,21,26)(H2,19,22,23)
InChIKey
ROKBLWZACFERAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-amino-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-[ethyl(methyl)phosphoryl]-7H-purin-8-one
CAS: 3026308-79-9
CID: 178203297
Formula: C18H26N7O3P
MW: 419.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.4
XLogP3-0.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass419.18347471
Monoisotopic Mass419.18347471
Topological Polar Surface Area127 Ų
Heavy Atom Count29
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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