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TLR7 agonist 1

CAT: 0804-HY-111358-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111358-01Size:5 mg
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Description
TLR7 agonist 1 is a potent, selective and oral TLR7 agonist with an IC50 of 90 nM.
CAS Number
2178156-33-5
UNSPSC
12352005
Target
Toll-like Receptor (TLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/TLR_7_agonist_1.html
Purity
98.19
Solubility
DMSO : ≥ 100 mg/mL
Smiles
NC1=NC2=C(C(C(N[C@@H](C)C3=CC=CC=C3)=O)=CC=C2)C(NCCCC)=N1
Molecular Formula
C21H25N5O
Molecular Weight
363.46
References & Citations
[1]Pieters S, et al. Discovery of selective 2,4-diaminoquinazoline toll-like receptor 7 (TLR 7) agonists. Bioorg Med Chem Lett. 2018 Feb 15;28 (4) :711-719.
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

Chemical Information

TLR7 agonist 1
CAS Number2178156-33-5
PubChem CID137628641
IUPAC Name2-amino-4-(butylamino)-N-[(1S)-1-phenylethyl]quinazoline-5-carboxamide
Molecular FormulaC21H25N5O
Molecular Weight363.5
XLogP3.9
Topological Polar Surface Area92.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity467
SMILES
CCCCNC1=NC(=NC2=CC=CC(=C21)C(=O)N[C@@H](C)C3=CC=CC=C3)N
InChI
InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)25-21(22)26-19)20(27)24-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)(H3,22,23,25,26)/t14-/m0/s1
InChIKey
WDFAZLUMAXOURM-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of TLR7 agonist 1
CAS: 2178156-33-5
CID: 137628641
Formula: C21H25N5O
MW: 363.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.5
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass363.20591044
Monoisotopic Mass363.20591044
Topological Polar Surface Area92.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity467
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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