L-798,106   Click here for help

GtoPdb Ligand ID: 1941

Synonyms: L-798106 | L798106
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: L-798,106 is a potent and highly selective EP3 receptor antagonist. L-826266 and L-798,106 are similar, except L-826266 has a Cl-group and L-798,106 does not.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 80.85
Molecular weight 535.05
XLogP 6.69
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1S(=O)(=O)NC(=O)C=Cc1ccccc1Cc1ccc2c(c1)cccc2)Br
Isomeric SMILES COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2c(c1)cccc2)Br
InChI InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
L-798106 | L798106
Database Links Click here for help
BindingDB Ligand 50193922
ChEMBL Ligand CHEMBL218071
GtoPdb PubChem SID 135650500
PubChem CID 15551229
Search Google for chemical match using the InChIKey ODTKFNUPVBULRJ-NTCAYCPXSA-N
Search Google for chemicals with the same backbone ODTKFNUPVBULRJ
UniChem Compound Search for chemical match using the InChIKey ODTKFNUPVBULRJ-NTCAYCPXSA-N
UniChem Connectivity Search for chemical match using the InChIKey ODTKFNUPVBULRJ-NTCAYCPXSA-N

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L-798,106 (links to external site)
Cat. No. 3342