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Gardiquimod TFA salt

CAT: 0931-T5499Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T5499Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1159840-61-5
Target
HIV Protease, Others, TLR
Related Pathways
Immunology/Inflammation, Proteases/Proteasome, Microbiology/Virology, Others
Bioactivity
Gardiquimod diTFA, an imidazoquinoline analog and TLR7/8 agonist, inhibits HIV-1 infection of macrophages and activated peripheral blood mononuclear cells (PBMCs), and specifically activates TLR7 at concentrations below 10 μM. As an immune system modifier and reverse transcriptase inhibitor, it serves as a novel therapeutic agent to block systemic and mucosal transmission of HIV-1.[1][2]
Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
Molecular Formula
C21H25F6N5O5
Molecular Weight
541.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gardiquimod trifluoroacetate
CAS Number1159840-61-5
PubChem CID44592365
IUPAC Name1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC21H25F6N5O5
Molecular Weight541.4
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity488
SMILES
CCNCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H23N5O.2C2HF3O2/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18;2*3-2(4,5)1(6)7/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20);2*(H,6,7)
InChIKey
XFQPQSJDMJVOBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gardiquimod trifluoroacetate
CAS: 1159840-61-5
CID: 44592365
Formula: C21H25F6N5O5
MW: 541.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass541.17598789
Monoisotopic Mass541.17598789
Topological Polar Surface Area164 Ų
Heavy Atom Count37
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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