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(E) -GW 4064

CAT: 0804-HY-50108ASize: 1 EachDry Ice: NoHazardous: No
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Description
(E) -GW 4064 is a FXR agonist[1].
CAS Number
1089660-72-9
UNSPSC
12352005
Target
FXR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/e-gw-4064.html
Solubility
10 mM in DMSO
Smiles
ClC(C=C1OCC2=C(C(C)C)ON=C2C3=C(C=CC=C3Cl)Cl)=C(C=C1)/C=C/C4=CC(C(O)=O)=CC=C4
Molecular Formula
C28H22Cl3NO4
Molecular Weight
542.84
References & Citations
[1]Helen B. Hartman, et al. FXR Agonists for the Treatment of Malignancies. Patent US20080299118.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

GW-4064

GW 4064 is a stilbenoid.

CAS Number1089660-72-9
PubChem CID9893571
IUPAC Name3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
Molecular FormulaC28H22Cl3NO4
Molecular Weight542.8
XLogP8.3
Topological Polar Surface Area72.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity742
SMILES
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)/C=C/C4=CC(=CC=C4)C(=O)O)Cl
InChI
InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
InChIKey
BYTNEISLBIENSA-MDZDMXLPSA-N
Chemical Structure
2D Structure
2D structure of GW-4064
CAS: 1089660-72-9
CID: 9893571
Formula: C28H22Cl3NO4
MW: 542.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.8
XLogP38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass541.061441
Monoisotopic Mass541.061441
Topological Polar Surface Area72.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity742
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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