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BAR502

CAT: 0013-GTR19164494-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164494-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BAR502 is a dual agonist targeting both the GPBAR1 (TGR5) and FXR receptors, with respective IC50 values of 0.4 μM and 2 μM. This small molecule is a valuable research tool for investigating metabolic and inflammatory pathways in both in vitro and in vivo models of liver and intestinal diseases.
CAS Number
1612191-86-2
Product Name Alternative
BAR 502, BAR502, BAR-502, Autophagy, G-protein coupled receptor 19, GPBAR1, GPCR19, FXR, G protein-coupled Bile Acid Receptor 1, Inhibitor, NR1H4, inhibit, TGR5
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Purity
99.91% (May vary between batches)
Solubility
DMF:48 mg/mL (122.26 mM)
Smiles
CC[C@H]1[C@@H] (O) [C@H]2[C@@H]3CC[C@H] ([C@H] (C) CCO) [C@@]3 (C) CC[C@@H]2[C@@]2 (C) CC[C@@H] (O) C[C@@H]12
Molecular Formula
C25H44O3
Molecular Weight
392.62
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-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
CAS Number1612191-86-2
PubChem CID101886309
IUPAC Name(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-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
Molecular FormulaC25H44O3
Molecular Weight392.6
XLogP5.5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity564
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)CCO)C)C)O
InChI
InChI=1S/C25H44O3/c1-5-17-21-14-16(27)8-11-25(21,4)20-9-12-24(3)18(15(2)10-13-26)6-7-19(24)22(20)23(17)28/h15-23,26-28H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
InChIKey
HYCMOIGNYNCMRH-APIYUPOTSA-N
Chemical Structure
2D Structure
2D structure of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-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
CAS: 1612191-86-2
CID: 101886309
Formula: C25H44O3
MW: 392.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.6
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass392.32904526
Monoisotopic Mass392.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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