compound 12p [Larson et al., 2017]   Click here for help

GtoPdb Ligand ID: 9690

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 12p is a selective agonist of Toll-like receptor 8 (TLR8) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.05
Molecular weight 341.19
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCn1c(CCCC)nc2c1c1ccc(cc1nc2N)C(=O)OC
Isomeric SMILES NCCn1c(CCCC)nc2c1c1ccc(cc1nc2N)C(=O)OC
InChI InChI=1S/C18H23N5O2/c1-3-4-5-14-22-15-16(23(14)9-8-19)12-7-6-11(18(24)25-2)10-13(12)21-17(15)20/h6-7,10H,3-5,8-9,19H2,1-2H3,(H2,20,21)
InChI Key ZYCFMHCDZSVIGF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
Database Links Click here for help
GtoPdb PubChem SID 348353649
PubChem CID 130276131
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