compound 26 [PMID: 16190743]   Click here for help

GtoPdb Ligand ID: 2929

Synonyms: 1,2,4-oxadiazole_based compound 26 | Merck SIP agonist
Compound class: Synthetic organic
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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 7
Topological polar surface area 79.46
Molecular weight 391.19
XLogP 5.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)CN1CC(C1)C(=O)O)C
Isomeric SMILES CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)CN1CC(C1)C(=O)O)C
InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
InChI Key SHQNRSGKLNMHOS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
Synonyms Click here for help
1,2,4-oxadiazole_based compound 26 | Merck SIP agonist
Database Links Click here for help
BindingDB Ligand 22209
ChEMBL Ligand CHEMBL194419
GtoPdb PubChem SID 135649942
PubChem CID 10430549
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