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HGPR91 antagonist 3

CAT: 0804-HY-145919-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145919-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HGPR91 antagonist 3 (Compound 5g) is a potent and orally active GPR91 antagonist with IC50s of 35 nM and 135 nM, for human GPR91 and rat GPR91, respectively[1].
CAS Number
1314796-31-0
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Succinate Receptor 1
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/hgpr91-antagonist-3.html
Concentration
10mM
Purity
99.01
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
O=C(CCCC1=CC=C2C=CC=NC2=N1)NCC3=CC(C4=CC(C(F)(F)F)=C(F)C=C4)=NO3
Molecular Formula
C23H18F4N4O2
Molecular Weight
458.41
Precautions
H315, H319, H335
References & Citations
[1]Bhuniya D, et al. Discovery of a potent and selective small molecule hGPR91 antagonist. Bioorg Med Chem Lett. 2011;21 (12) :3596-3602.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

hGPR91 antagonist 3
CAS Number1314796-31-0
PubChem CID53358901
IUPAC NameN-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
Molecular FormulaC23H18F4N4O2
Molecular Weight458.4
XLogP4
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity652
SMILES
C1=CC2=C(N=C1)N=C(C=C2)CCCC(=O)NCC3=CC(=NO3)C4=CC(=C(C=C4)F)C(F)(F)F
InChI
InChI=1S/C23H18F4N4O2/c24-19-9-7-15(11-18(19)23(25,26)27)20-12-17(33-31-20)13-29-21(32)5-1-4-16-8-6-14-3-2-10-28-22(14)30-16/h2-3,6-12H,1,4-5,13H2,(H,29,32)
InChIKey
SWKGPCNQBPGWNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hGPR91 antagonist 3
CAS: 1314796-31-0
CID: 53358901
Formula: C23H18F4N4O2
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass458.13658848
Monoisotopic Mass458.13658848
Topological Polar Surface Area80.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity652
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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