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CAY10771

CAT: 0013-GTR19190639-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190639-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CAY10771 is a selective dual agonist of FXR and PPARδ, demonstrating EC50 values of 0.94 and 1.5 μM, respectively, in cellular reporter assays. This small molecule is a research tool for studying metabolic and inflammatory pathways in both in vitro and in vivo models.
CAS Number
2522599-79-5
Smiles
C (OC1=CC (Cl) =C (CNC2=CC=C (CC (O) =O) C=C2) C=C1) C=3C (=NOC3C (C) C) C4=C (Cl) C=CC=C4Cl
Molecular Formula
C28H25Cl3N2O4
Molecular Weight
559.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]methyl]amino]-benzeneacetic acid
CAS Number2522599-79-5
PubChem CID154699446
IUPAC Name2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid
Molecular FormulaC28H25Cl3N2O4
Molecular Weight559.9
XLogP7.5
Topological Polar Surface Area84.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity714
SMILES
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)CNC4=CC=C(C=C4)CC(=O)O)Cl
InChI
InChI=1S/C28H25Cl3N2O4/c1-16(2)28-21(27(33-37-28)26-22(29)4-3-5-23(26)30)15-36-20-11-8-18(24(31)13-20)14-32-19-9-6-17(7-10-19)12-25(34)35/h3-11,13,16,32H,12,14-15H2,1-2H3,(H,34,35)
InChIKey
SPZFHDGEKBUECT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]methyl]amino]-benzeneacetic acid
CAS: 2522599-79-5
CID: 154699446
Formula: C28H25Cl3N2O4
MW: 559.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.9
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass558.087990
Monoisotopic Mass558.087990
Topological Polar Surface Area84.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity714
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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