S-26d [PMID: 37883692]   Click here for help

GtoPdb Ligand ID: 12979

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: S-26d is reported as an orally available chemerin receptor 1 (CMKLR1) antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 82.36
Molecular weight 571.47
XLogP 4.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC3=C(C(=C2)F)C(=NN3C4CCCC4)C5=CC(=C(CO)C(=C5)Cl)Cl
Isomeric SMILES C[C@@H](CC(O)=O)C1=CC=C(OCC2=CC3=C(C(=NN3C4CCCC4)C5=CC(Cl)=C(CO)C(Cl)=C5)C(F)=C2)C=C1
InChI InChI=1S/C30H29Cl2FN2O4/c1-17(10-28(37)38)19-6-8-22(9-7-19)39-16-18-11-26(33)29-27(12-18)35(21-4-2-3-5-21)34-30(29)20-13-24(31)23(15-36)25(32)14-20/h6-9,11-14,17,21,36H,2-5,10,15-16H2,1H3,(H,37,38)/t17-/m0/s1
InChI Key PSFVPDVRKIFGLA-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-[4-({1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoro-1H-indazol-6-yl}methoxy)phenyl]butanoic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand S-26d [PMID: 37883692]
Other databases
GtoPdb PubChem SID 485206100
PubChem CID 169422750
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UniChem Connectivity Search for chemical match using the InChIKey PSFVPDVRKIFGLA-KRWDZBQOSA-N