GSK2018682   Click here for help

GtoPdb Ligand ID: 11311

Synonyms: GSK-2018682
Compound class: Synthetic organic
Comment: GSK2018682 is a S1P1/5 receptor modulator [1].
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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 8
Topological polar surface area 103.27
Molecular weight 440.13
XLogP 5.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCn1ccc2c1cccc2c1noc(n1)c1cnc(c(c1)Cl)OC(C)C
Isomeric SMILES OC(=O)CCCn1ccc2c1cccc2c1noc(n1)c1cnc(c(c1)Cl)OC(C)C
InChI InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
InChI Key NFIGDBFIDKDNIG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
Synonyms Click here for help
GSK-2018682
Database Links Click here for help
CAS Registry No. 1034688-30-6 (source: ChemIDplus)
ChEMBL Ligand CHEMBL4297542
DrugBank Ligand DB11987
GtoPdb PubChem SID 434321746
PubChem CID 24988201
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