compound 5c [PMID: 27894870]   Click here for help

GtoPdb Ligand ID: 9495

Compound class: Synthetic organic
Comment: Compound 5c [PMID: 27894870] is a sphingosine-1-phosphate 4 receptor agonist with favourable selectivity for S1P4R over the other S1P receptors [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 7
Topological polar surface area 77.57
Molecular weight 375.13
XLogP 5.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCNCc1cc2c(s1)c(ccc2)c1ccc2c(c1)cccc2
Isomeric SMILES OC(=O)CCCNCc1cc2c(s1)c(ccc2)c1ccc2c(c1)cccc2
InChI InChI=1S/C23H21NO2S/c25-22(26)9-4-12-24-15-20-14-19-7-3-8-21(23(19)27-20)18-11-10-16-5-1-2-6-17(16)13-18/h1-3,5-8,10-11,13-14,24H,4,9,12,15H2,(H,25,26)
InChI Key XDCOYBQVEVSNNB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-({[7-(naphthalen-2-yl)-1-benzothiophen-2-yl]methyl}amino)butanoic acid
Database Links Click here for help
GtoPdb PubChem SID 329968435
PubChem CID 124221654
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