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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPR139 Hs Agonist Full agonist 7.4 pEC50 - 1
pEC50 7.4 (EC50 3.9x10-8 M) [1]