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FXR agonist 11

CAT: 0804-HY-168332Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168332Size:1 Each
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Description
FXR agonist 11 (Compound 14) is an FXR agonist with an EC50 of 1.2 μM and a maximum effect of 73.7%. FXR agonist 11 can significantly increase GSH levels in the liver and is used to study drug-induced liver injury diseases[1].
CAS Number
2768502-17-4
UNSPSC
12352005
Target
FXR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/fxr-agonist-11.html
Smiles
OC(C1=CC=CC(NC(COC2=CC=C3C(NC(CC3)=O)=C2)=O)=C1)=O
Molecular Formula
C18H16N2O5
Molecular Weight
340.33
References & Citations
[1]Qianqian Qiu, et al. Design, synthesis, and biological evaluation of novel FXR agonists based on auraptene. Bioorg Chem. 2021 Oct:115:105198.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]benzoic acid
CAS Number2768502-17-4
PubChem CID176419387
IUPAC Name3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]benzoic acid
Molecular FormulaC18H16N2O5
Molecular Weight340.3
XLogP1.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity524
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCC(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C18H16N2O5/c21-16-7-5-11-4-6-14(9-15(11)20-16)25-10-17(22)19-13-3-1-2-12(8-13)18(23)24/h1-4,6,8-9H,5,7,10H2,(H,19,22)(H,20,21)(H,23,24)
InChIKey
PCKIAYYPLYRMJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]benzoic acid
CAS: 2768502-17-4
CID: 176419387
Formula: C18H16N2O5
MW: 340.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.3
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass340.10592162
Monoisotopic Mass340.10592162
Topological Polar Surface Area105 Ų
Heavy Atom Count25
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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