YNT-185   

GtoPdb Ligand ID: 10277

Synonyms: compound 30 [PMID: 26267383]
Compound class: Synthetic organic
Comment: Non-peptide Orexin receptor 2 agonist.
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Classification
Compound class Synthetic organic
IUPAC Name
2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
Synonyms
compound 30 [PMID: 26267383]
Database Links
GtoPdb PubChem SID 381744958
PubChem CID 122192250
Search Google for chemical match using the InChIKey BXJSAMKIFDDLGI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BXJSAMKIFDDLGI
Search UniChem for chemical match using the InChIKey BXJSAMKIFDDLGI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BXJSAMKIFDDLGI