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
References
1. Gorden KB, Gorski KS, Gibson SJ, Kedl RM, Kieper WC, Qiu X, Tomai MA, Alkan SS, Vasilakos JP. (2005)
Synthetic TLR agonists reveal functional differences between human TLR7 and TLR8.
J. Immunol., 174 (3): 1259-68. [PMID:15661881]
2. Salunke DB, Yoo E, Shukla NM, Balakrishna R, Malladi SS, Serafin KJ, Day VW, Wang X, David SA. (2012)
Structure-activity relationships in human Toll-like receptor 8-active 2,3-diamino-furo[2,3-c]pyridines.
J. Med. Chem., 55 (18): 8137-51. [PMID:22924757]