GLPG0974   Click here for help

GtoPdb Ligand ID: 8417

Synonyms: compound 99 [PMID 25380412]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GLPG0974 is a lead clinical development candidate compound which acts as an antagonist of the free fatty acid receptor 2 (FFA2) [3]. FFA2 is a GPCR involved in the mediation of inflammatory responses.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 106.16
Molecular weight 484.12
XLogP 4.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCN(C(=O)C1(C)CCN1C(=O)c1csc2c1cccc2)Cc1cccc(c1)Cl
Isomeric SMILES OC(=O)CCCN(C(=O)[C@@]1(C)CCN1C(=O)c1csc2c1cccc2)Cc1cccc(c1)Cl
InChI InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1
InChI Key MPMKMQHJHDHPBE-RUZDIDTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid
Synonyms Click here for help
compound 99 [PMID 25380412]
Database Links Click here for help
GtoPdb PubChem SID 252166627
PubChem CID 57520598
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Tocris
GLPG 0974
Cat. No. 5621