YNT-185   Click here for help

GtoPdb Ligand ID: 10277

Synonyms: compound 30 [PMID: 26267383] | Nag 30
Compound class: Synthetic organic
Comment: Non-peptide Orexin receptor 2 agonist.
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 9
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 128.46
Molecular weight 615.25
XLogP 5.19
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1ccccc1N(C)C)c1cccc(c1)C(=O)N(C)C
Isomeric SMILES COc1ccc(cc1S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1ccccc1N(C)C)c1cccc(c1)C(=O)N(C)C
InChI InChI=1S/C33H37N5O5S/c1-37(2)29-15-7-6-14-28(29)32(39)35-19-18-34-26-12-9-13-27(22-26)36-44(41,42)31-21-24(16-17-30(31)43-5)23-10-8-11-25(20-23)33(40)38(3)4/h6-17,20-22,34,36H,18-19H2,1-5H3,(H,35,39)
InChI Key BXJSAMKIFDDLGI-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
OX2 receptor Hs Agonist Full agonist 7.6 pEC50 - 1-3
pEC50 7.6 (EC50 2.8x10-8 M) [1-3]
OX1 receptor Hs Agonist Full agonist 5.6 pEC50 - 1-2
pEC50 5.6 (EC50 2.75x10-6 M) [1-2]
Ligand mentioned in the following text fields