compound 22e [PMID: 20167483]   Click here for help

GtoPdb Ligand ID: 8504

Compound class: Synthetic organic
Comment: Compound 22e is reported as a non-peptide agonist of the BB3 receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 65.98
Molecular weight 376.22
XLogP 6.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(Cc1c[nH]c(n1)CCc1ccc(cc1)c1ccccc1C(=O)O)(C)C
Isomeric SMILES CCC(Cc1c[nH]c(n1)CCc1ccc(cc1)c1ccccc1C(=O)O)(C)C
InChI InChI=1S/C24H28N2O2/c1-4-24(2,3)15-19-16-25-22(26-19)14-11-17-9-12-18(13-10-17)20-7-5-6-8-21(20)23(27)28/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,25,26)(H,27,28)
InChI Key AXHVEQQLKVIZLO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
Database Links Click here for help
BindingDB Ligand 50313751
ChEMBL Ligand CHEMBL1089721
GtoPdb PubChem SID 252166712
PubChem CID 46845425
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