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GPR81 agonist 2

CAT: 0804-HY-148563Size: 1 EachDry Ice: NoHazardous: No
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Description
GPR81 agonist 2 (compound 1) is a potent GPR81 agonist with EC50 values of 0.023, 0.123 µM for hGPR81, hGPR109A, respectively[1].
CAS Number
1143024-28-5
UNSPSC
12352005
Target
Hydroxycarboxylic Acid Receptor (HCAR)
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/gpr81-agonist-2.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC2=C(S1)C=C(S(=O)(C3CCN(CC3)C)=O)C=C2)NC(C4=C(Cl)C=C(OCC)C(N5N=CC=C5)=C4)=O
Molecular Formula
C26H27ClN6O5S2
Molecular Weight
603.11
References & Citations
[1]Davidsson Ö, et al. Identification of novel GPR81 agonist lead series for target biology evaluation. Bioorg Med Chem Lett. 2020 Feb 15;30 (4) :126953.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HCAR1

Chemical Information

GPR81 agonist 2
CAS Number1143024-28-5
PubChem CID57422810
IUPAC Name2-chloro-4-ethoxy-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrazol-1-ylbenzamide
Molecular FormulaC26H27ClN6O5S2
Molecular Weight603.1
XLogP4.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1010
SMILES
CCOC1=C(C=C(C(=C1)Cl)C(=O)NC(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C4CCN(CC4)C)N5C=CC=N5
InChI
InChI=1S/C26H27ClN6O5S2/c1-3-38-22-15-19(27)18(14-21(22)33-10-4-9-28-33)24(34)30-25(35)31-26-29-20-6-5-17(13-23(20)39-26)40(36,37)16-7-11-32(2)12-8-16/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H2,29,30,31,34,35)
InChIKey
ZVDDZDATCIKPCU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GPR81 agonist 2
CAS: 1143024-28-5
CID: 57422810
Formula: C26H27ClN6O5S2
MW: 603.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.1
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass602.1172880
Monoisotopic Mass602.1172880
Topological Polar Surface Area172 Ų
Heavy Atom Count40
Formal Charge0
Complexity1010
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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