3M-002   

GtoPdb Ligand ID: 9270

Synonyms: CL-075 | CL075
Compound class: Synthetic organic
Comment: 3M-002 is reported as a selective Toll-like receptor 8 agonist, which promotes TNF-α and IL-12 production from human PBMCs [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 80.04
Molecular weight 243.08
XLogP 2.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCc1nc2c(s1)c1ccccc1nc2N
Isomeric SMILES CCCc1nc2c(s1)c1ccccc1nc2N
InChI InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)
InChI Key NFYMGJSUKCDVJR-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel