compound 28 [Heitel et al., 2019]   Click here for help

GtoPdb Ligand ID: 10186

Compound class: Synthetic organic
Comment: Compound 28 is a retinoid X receptor agonist (rexinoid) [1] and is representative of a novel rexinoid chemotype that is proposed as a lead for the RXR-targeting medicinal chemistry pipeline.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 26.3
Molecular weight 302.13
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)c1ccc(cc1)COc1ccccc1c1ccccc1
Isomeric SMILES CC(=O)c1ccc(cc1)COc1ccccc1c1ccccc1
InChI InChI=1S/C21H18O2/c1-16(22)18-13-11-17(12-14-18)15-23-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-14H,15H2,1H3
InChI Key ZYZDLKZAFQVEKA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-({[1,1'-biphenyl]-2-yloxy}methyl)phenyl]ethan-1-one
Database Links Click here for help
GtoPdb PubChem SID 381118896
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