UCM1341   Click here for help

GtoPdb Ligand ID: 12324

Synonyms: compound 29 [PMID: 30126274] | UCM-1341
Compound class: Synthetic organic
Comment: UCM1341 is a bivalent compound that combines the pharmacophore elements of a melatonin receptor agonist and a fatty acid amide hydrolase (FAAH) inhibitor (derived from URB597) [2]. It was originally reported for potential benefits for the treatment of glaucoma (inducing an ocular hypotensive effect in vivo) [2]. More recently data has been published which supports activity that is neuroprotective and which promotes resolution of inflammation (in a rodent hippocampal explant model of neuroinflammatory damage) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 92.45
Molecular weight 591.17
XLogP 7.02
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCc1c(Br)[nH]c2c1cc(OCCCCCCNC(=O)Oc1cccc(c1)c1ccccc1)cc2
Isomeric SMILES O=C(C)NCCc1c(Br)[nH]c2c1cc(cc2)OCCCCCCNC(=O)Oc1cc(ccc1)c1ccccc1
InChI InChI=1S/C31H34BrN3O4/c1-22(36)33-18-16-27-28-21-25(14-15-29(28)35-30(27)32)38-19-8-3-2-7-17-34-31(37)39-26-13-9-12-24(20-26)23-10-5-4-6-11-23/h4-6,9-15,20-21,35H,2-3,7-8,16-19H2,1H3,(H,33,36)(H,34,37)
InChI Key SVUSBZIJILRPDJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 29 [PMID: 30126274] | UCM-1341
Database Links Click here for help
Specialist databases
GPCRdb Ligand UCM1341
Other databases
BindingDB Ligand 50458979
ChEMBL Ligand CHEMBL4210086
GtoPdb PubChem SID 479821115
PubChem CID 145966622
Search Google for chemical match using the InChIKey SVUSBZIJILRPDJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SVUSBZIJILRPDJ
UniChem Compound Search for chemical match using the InChIKey SVUSBZIJILRPDJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SVUSBZIJILRPDJ-UHFFFAOYSA-N