compound A [PMID 24997608]   Click here for help

GtoPdb Ligand ID: 8418

Compound class: Synthetic organic
Comment: Compound A is a selective agonist of the free fatty acid receptor 4 (FFA4R) [1]. The compound is a small molecule, orally active mimic of ω-3-fatty acids, the endogenous ligands of FFA4R [2].
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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 5
Topological polar surface area 49.77
Molecular weight 405.13
XLogP 6.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC1CCC2(CC1)CCN(CC2)c1cc(ccc1Cl)OC(F)(F)F
Isomeric SMILES OC(=O)CC1CCC2(CC1)CCN(CC2)c1cc(ccc1Cl)OC(F)(F)F
InChI InChI=1S/C19H23ClF3NO3/c20-15-2-1-14(27-19(21,22)23)12-16(15)24-9-7-18(8-10-24)5-3-13(4-6-18)11-17(25)26/h1-2,12-13H,3-11H2,(H,25,26)
InChI Key WUJVPELCYCESAP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
Database Links Click here for help
GtoPdb PubChem SID 252166628
PubChem CID 73777063
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