1,3-ditolylguanidine   Click here for help

GtoPdb Ligand ID: 6684

Synonyms: 1,3-Di-o-tolylguanidine | Di-o-tolylguanidine | DOTG
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 50.41
Molecular weight 239.14
XLogP 3.09
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES NC(=Nc1ccccc1C)Nc1ccccc1C
Isomeric SMILES NC(=Nc1ccccc1C)Nc1ccccc1C
InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
sigma non-opioid intracellular receptor 1 Cp Agonist Full agonist 7.4 pKi - 1
pKi 7.4 (Ki 3.545x10-8 M) [1]
σ2 Cp Agonist Full agonist 7.4 pKi - 1
pKi 7.4 (Ki 3.987x10-8 M) [1]