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TLR7 agonist 6

CAT: 0804-HY-153071-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153071-01Size:1 mg
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Description
TLR7 agonist 6 (compound IIb-19) is an TLR7 agonist with an EC50 value of 1.0 nM[1].
CAS Number
2380231-86-5
UNSPSC
12352005
Target
Toll-like Receptor (TLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/tlr7-agonist-6.html
Purity
98.08
Solubility
10 mM in DMSO
Smiles
OC1=NC2=C(N1CC3=CC(OCCCCO4)=C(C5=CC=C(CNC6CCC6)C=C5)C=C3)N=C4N=C2N
Molecular Formula
C27H30N6O3
Molecular Weight
486.57
References & Citations
[1]Purandare AV, et al. Preparation of macrocyclic purine compounds as toll-like receptor 7 (TLR7) agonists: World Intellectual Property Organization, WO2019209811 A1. 2019-10-31.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7

Chemical Information

TLR7 agonist 6
CAS Number2380231-86-5
PubChem CID153355950
IUPAC Name16-amino-6-[4-[(cyclobutylamino)methyl]phenyl]-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
Molecular FormulaC27H30N6O3
Molecular Weight486.6
XLogP3.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity745
SMILES
C1CCOC2=NC(=C3C(=N2)N(CC4=CC(=C(C=C4)C5=CC=C(C=C5)CNC6CCC6)OC1)C(=O)N3)N
InChI
InChI=1S/C27H30N6O3/c28-24-23-25-32-26(31-24)36-13-2-1-12-35-22-14-18(16-33(25)27(34)30-23)8-11-21(22)19-9-6-17(7-10-19)15-29-20-4-3-5-20/h6-11,14,20,29H,1-5,12-13,15-16H2,(H,30,34)(H2,28,31,32)
InChIKey
ZECLFMPOPJHUCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7 agonist 6
CAS: 2380231-86-5
CID: 153355950
Formula: C27H30N6O3
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass486.23793884
Monoisotopic Mass486.23793884
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity745
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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