compound 46 [PMID: 25268943]   Click here for help

GtoPdb Ligand ID: 11235

Compound class: Synthetic organic
Comment: Compound 46 is a non-peptidic antagonist of the neuropeptide FF1 receptor [1]. It has low binding affinity for opioid receptors.
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 7
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 106.27
Molecular weight 394.25
XLogP 2.31
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES NC(=N)NCCNC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
Isomeric SMILES NC(=N)NCCNC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
InChI InChI=1S/C22H30N6O/c23-21(24)26-14-13-25-20(29)22(27-19-9-5-2-6-10-19)11-15-28(16-12-22)17-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,25,29)(H4,23,24,26)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
NPFF1 receptor Hs Antagonist Antagonist 7.1 pKi - 1
pKi 7.1 (Ki 8.1x10-8 M) [1]
Description: Binding affinity.
NPFF2 receptor Hs Antagonist Antagonist 5.8 pKi - 1
pKi 5.8 (Ki 1.426x10-6 M) [1]
Description: Binding affinity.