S‐Y048   Click here for help

GtoPdb Ligand ID: 11073

Synonyms: S-Y048
Compound class: Synthetic organic
Comment: Potent OXE receptor antagonist. May be a useful anti‐inflammatory agent for the treatment of eosinophilic diseases such as asthma, allergic rhinitis, and atopic dermatitis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 59.3
Molecular weight 487.17
XLogP 7.96
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H](CC(=O)c1c(CCCCCCc2cccc(c2)Cl)n(c2c1cc(Cl)cc2)C)CC(=O)O
Isomeric SMILES C[C@@H](CC(=O)c1c(CCCCCCc2cccc(c2)Cl)n(c2c1cc(Cl)cc2)C)CC(=O)O
InChI InChI=1S/C27H31Cl2NO3/c1-18(15-26(32)33)14-25(31)27-22-17-21(29)12-13-23(22)30(2)24(27)11-6-4-3-5-8-19-9-7-10-20(28)16-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3,(H,32,33)/t18-/m0/s1
InChI Key XGNFPJZMWOIDAH-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
Synonyms Click here for help
S-Y048
Database Links Click here for help
GtoPdb PubChem SID 434122134
PubChem CID 122588231
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