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Fexarine

CAT: 0804-HY-122338Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-122338Size:1 Each
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Description
Fexarine is a potent, non-steroidal and selective agonist of farnesoid X receptor (EC50: 38 nM) . Fexarine can be used for the research of diseases linked to cholesterol, bile acids[1].
CAS Number
574013-67-5
UNSPSC
12352005
Target
FXR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/fexarine.html
Solubility
10 mM in DMSO
Smiles
O=C(/C=C/C1=CC=CC(N(C(C2CCCCC2)=O)CC3=CC=C(C=C3)C4=CC=C5OCOC5=C4)=C1)OC
Molecular Formula
C31H31NO5
Molecular Weight
497.58
References & Citations
[1]Michael R. Downes, et al. Non-steroidal farnesoid X receptor modulators and methods for the use thereof. Patent US7671085 B2.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Fexarine
CAS Number574013-67-5
PubChem CID10117653
IUPAC Namemethyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
Molecular FormulaC31H31NO5
Molecular Weight497.6
XLogP6.6
Topological Polar Surface Area65.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity784
SMILES
COC(=O)/C=C/C1=CC(=CC=C1)N(CC2=CC=C(C=C2)C3=CC4=C(C=C3)OCO4)C(=O)C5CCCCC5
InChI
InChI=1S/C31H31NO5/c1-35-30(33)17-12-22-6-5-9-27(18-22)32(31(34)25-7-3-2-4-8-25)20-23-10-13-24(14-11-23)26-15-16-28-29(19-26)37-21-36-28/h5-6,9-19,25H,2-4,7-8,20-21H2,1H3/b17-12+
InChIKey
KHSMMANSTJCCLG-SFQUDFHCSA-N
Chemical Structure
2D Structure
2D structure of Fexarine
CAS: 574013-67-5
CID: 10117653
Formula: C31H31NO5
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass497.22022309
Monoisotopic Mass497.22022309
Topological Polar Surface Area65.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity784
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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