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TLR7/8 agonist 4 TFA

CAT: 0931-T39969-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T39969-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2388520-34-9
Target
Others, TLR
Related Pathways
Others, Immunology/Inflammation
Bioactivity
TLR7/8 agonist 4 TFA (compound 41) is a highly potent TLR7/8 agonist demonstrating significant anti-cancer activity.
Smiles
OC(=O)C(F)(F)F.CCCCc1nc2c(N)nc3ccc(cc3c2[nH]1)N1CCNCC1
Molecular Formula
C20H25F3N6O2
Molecular Weight
438.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TLR7/8 agonist 4 TFA
CAS Number2388520-34-9
PubChem CID162642744
IUPAC Name2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetic acid
Molecular FormulaC20H25F3N6O2
Molecular Weight438.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity496
SMILES
CCCCC1=NC2=C(N1)C(=NC3=C2C=C(C=C3)N4CCNCC4)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C18H24N6.C2HF3O2/c1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15;3-2(4,5)1(6)7/h5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23);(H,6,7)
InChIKey
VYJJHACSXDTRRO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TLR7/8 agonist 4 TFA
CAS: 2388520-34-9
CID: 162642744
Formula: C20H25F3N6O2
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass438.19910855
Monoisotopic Mass438.19910855
Topological Polar Surface Area120 Ų
Heavy Atom Count31
Formal Charge0
Complexity496
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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