compound 16 [PMID: 26794040]   Click here for help

GtoPdb Ligand ID: 9223

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 16 is a novel, potent and selective sphingosine-1-phosphate receptor 2 (S1P2 receptor) antagonist [1]. The series of compounds including 16 is claimed in patent WO2013047701 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 108.33
Molecular weight 550.25
XLogP 5.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)Oc1cc(Oc2ccc(cc2)C(C(=O)O)(C)C)cc(c1)NC(=O)N1CCC(C1)(O)CC(C)C
Isomeric SMILES Fc1ccc(cc1)Oc1cc(Oc2ccc(cc2)C(C(=O)O)(C)C)cc(c1)NC(=O)N1CCC(C1)(O)CC(C)C
InChI InChI=1S/C31H35FN2O6/c1-20(2)18-31(38)13-14-34(19-31)29(37)33-23-15-26(17-27(16-23)40-25-11-7-22(32)8-12-25)39-24-9-5-21(6-10-24)30(3,4)28(35)36/h5-12,15-17,20,38H,13-14,18-19H2,1-4H3,(H,33,37)(H,35,36)
InChI Key WCDFXVWDGHHCSI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid
Database Links Click here for help
GtoPdb PubChem SID 315661299
PubChem CID 90309142
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