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TGR5 Receptor Agonist 4

CAT: 0931-T81000-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81000-01Size:5 mg
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CAS Number
1872436-42-4
Target
Others, GPCR19
Related Pathways
GPCR/G Protein, Others
Bioactivity
TGR5 Receptor Agonist 4, a selective agonist for the Bile Acid Receptor (TGR5), exhibits potent activity with an EC50 of 2 nM for human TGR5 (hTGR5) and 3 nM for mouse TGR5 (mTGR5) . It is notably involved in mediating hypoglycemic and weight loss effects [1].
Smiles
C(OCC1=C(OC)C=CC=C1)(=O)C=2[C@@H](CC(=O)N(C[C@H]3CCCO3)C2C)C=4C=CC(Cl)=NC4
Molecular Formula
C25H27ClN2O5
Molecular Weight
470.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TGR5 Receptor Agonist 4
CAS Number1872436-42-4
PubChem CID118694559
IUPAC Name(2-methoxyphenyl)methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
Molecular FormulaC25H27ClN2O5
Molecular Weight470.9
XLogP3.3
Topological Polar Surface Area78
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity744
SMILES
CC1=C([C@@H](CC(=O)N1C[C@H]2CCCO2)C3=CN=C(C=C3)Cl)C(=O)OCC4=CC=CC=C4OC
InChI
InChI=1S/C25H27ClN2O5/c1-16-24(25(30)33-15-18-6-3-4-8-21(18)31-2)20(17-9-10-22(26)27-13-17)12-23(29)28(16)14-19-7-5-11-32-19/h3-4,6,8-10,13,19-20H,5,7,11-12,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKey
AARPMDPNSORGBN-UXHICEINSA-N
Chemical Structure
2D Structure
2D structure of TGR5 Receptor Agonist 4
CAS: 1872436-42-4
CID: 118694559
Formula: C25H27ClN2O5
MW: 470.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.9
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass470.1608497
Monoisotopic Mass470.1608497
Topological Polar Surface Area78 Ų
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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