compound 1a [PMID: 24900311]   Click here for help

GtoPdb Ligand ID: 7799

Compound class: Synthetic organic
Comment: Compound 1a is a surrogate agonist for GPR139, identified in a screening study [1].
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 5
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 88.69
Molecular weight 365.14
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc(OC)cc(c1)C(=O)NNC(=O)Nc1ccc2c(c1)cccc2
Isomeric SMILES COc1cc(OC)cc(c1)C(=O)NNC(=O)Nc1ccc2c(c1)cccc2
InChI InChI=1S/C20H19N3O4/c1-26-17-10-15(11-18(12-17)27-2)19(24)22-23-20(25)21-16-8-7-13-5-3-4-6-14(13)9-16/h3-12H,1-2H3,(H,22,24)(H2,21,23,25)
InChI Key IFQNPGNCFXITTG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3,5-dimethoxybenzoyl)amino]-3-naphthalen-2-ylurea
Database Links Click here for help
GtoPdb PubChem SID 223366130
PubChem CID 86277840
Search Google for chemical match using the InChIKey IFQNPGNCFXITTG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IFQNPGNCFXITTG
Search UniChem for chemical match using the InChIKey IFQNPGNCFXITTG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IFQNPGNCFXITTG