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Chemical structure of FXR agonist 5

GC69138

FXR agonist 5

Also known as [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

FXR agonist 5 (compound 1) is a type of FXR activator· FXR agonist 5 can be used to study diseases or disorders caused by metabolic inflammation

ChemicalCAS2414008-05-0MW683.88FormulaC40H53N5O5
CAS number
2414008-05-0
Molecular weight
683.88
Formula
C40H53N5O5
Solubility
DMSO ： 125 mg/mL (182·78 mM; Need ultrasonic)
InChIKey
OITRYZXBYGLFIH-UHFFFAOYSA-N
Catalogue number
GC69138
Brand
GLPBIO
Computed properties PubChem CID 146457449 · XLogP 6.1 · TPSA 110 Ų · H-bond donors 1
XLogP
6.1
TPSA
110 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
10
Heavy atoms
50

SMILES CC1=C(C=CC(=C1)C23CCC(CC2)(CC3)CN(C4=NC=CC(=C4)C5=CN(N=C5)C(C)(C)C)C(=O)C6CCC(CC6)OC(=O)N7CC(C7)O)OC

Computed descriptors from PubChem (CID 146457449), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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