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TH1020

CAT: 0957-S0835-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-S0835-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1841460-82-9
Target
Others
Applications
Others
Smiles
C12=NC=NC (SC3=NN=C (N3CC4=CC=CC=C4) C5=CC=NC=C5) =C1SC6=NC=CC=C62
Molecular Formula
C23H15N7S2
Additionnal Information
TH1020 is a potent and selective toll-like receptor 5 (TLR5) /flagellin complex antagonist, with an IC50 value of 0.85 μM. TH1020 inhibits downstream signaling pathways activated by the TLR5/Flagellin complex. TH1020 is inactive against TLR2, TLR3, TLR4, TLR7 and TLR8.

Chemical Information

TH1020

a Toll-like receptor 5 antagonist; structure in first source

CAS Number1841460-82-9
PubChem CID124203921
IUPAC Name6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Molecular FormulaC23H15N7S2
Molecular Weight453.5
XLogP4.3
Topological Polar Surface Area136
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity615
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=NC4=C3SC5=C4C=CC=N5)C6=CC=NC=C6
InChI
InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2
InChIKey
CBBXTGWSGPEJEE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TH1020
CAS: 1841460-82-9
CID: 124203921
Formula: C23H15N7S2
MW: 453.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass453.08303586
Monoisotopic Mass453.08303586
Topological Polar Surface Area136 Ų
Heavy Atom Count32
Formal Charge0
Complexity615
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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