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Chemical structure of BAR501

GC40637

BAR501

Also known as (3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

BAR501 is a selective agonist of the G protein-coupled bile acid-activated receptor (GP-BAR1; EC50 = 1 μM) that lacks activity at the farnesoid X receptor (FXR)

ChemicalCAS1632118-69-4MW406.6FormulaC26H46O3
CAS number
1632118-69-4
Molecular weight
406.6
Formula
C26H46O3
Solubility
DMF： 20 mg/mL,DMSO： 100μ g/ml,Ethanol： 2 mg/mL,Ethanol：PBS (pH 7·2)(1：2)： 500μ g/ml
InChIKey
DQBAHTQWQZRMFH-CRPAWOMZSA-N
Catalogue number
GC40637
Brand
GLPBIO
Computed properties PubChem CID 101886302 · XLogP 5.9 · TPSA 60.7 Ų · H-bond donors 3
XLogP
5.9
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
29

SMILES CC[C@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H]1O)CC[C@@H]4[C@H](C)CCCO)C)C)O

Computed descriptors from PubChem (CID 101886302), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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