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PAR4 antagonist 3

CAT: 0804-HY-162408Size: 1 EachDry Ice: NoHazardous: No
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Description
PAR4 antagonist 3 (Compound 36) is a selective antagonist for protease activated receptor 4 (PAR4) . PAR4 antagonist 3 exhibits antiplatelet efficacy with IC50 of 26.1 nM. PAR4 antagonist 3 improves metabolic stablility in human liver microsomes with T1/2 of 97.6 min[1].
CAS Number
3057206-40-0
UNSPSC
12352005
Target
Protease Activated Receptor (PAR)
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/par4-antagonist-3.html
Solubility
10 mM in DMSO
Smiles
FC1=CC=C(OCC2COC3=CC=C4C(OC(C5=CN6C(SC(OC)=N6)=N5)=C4)=C3O2)C=C1
Molecular Formula
C22H16FN3O5S
Molecular Weight
453.44
References & Citations
[1]Chen P, et al., Discovery of 2,3-Dihydro[1,4]dioxino[2,3-g]benzofuran Derivatives as Protease Activated Receptor 4 (PAR4) Antagonists with Potent Antiplatelet Aggregation Activity and Low Bleeding Tendency. J Med Chem. 2024 Apr 11;67 (7) :5502-5537.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PAR4

Chemical Information

PAR4 antagonist 3
CAS Number3057206-40-0
PubChem CID171391784
IUPAC Name6-[2-[(4-fluorophenoxy)methyl]-2,3-dihydrofuro[3,2-h][1,4]benzodioxin-8-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
Molecular FormulaC22H16FN3O5S
Molecular Weight453.4
XLogP4.8
Topological Polar Surface Area108
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity659
SMILES
COC1=NN2C=C(N=C2S1)C3=CC4=C(O3)C5=C(C=C4)OCC(O5)COC6=CC=C(C=C6)F
InChI
InChI=1S/C22H16FN3O5S/c1-27-22-25-26-9-16(24-21(26)32-22)18-8-12-2-7-17-20(19(12)31-18)30-15(11-29-17)10-28-14-5-3-13(23)4-6-14/h2-9,15H,10-11H2,1H3
InChIKey
RBFSJRLVUDQWIG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PAR4 antagonist 3
CAS: 3057206-40-0
CID: 171391784
Formula: C22H16FN3O5S
MW: 453.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass453.07946996
Monoisotopic Mass453.07946996
Topological Polar Surface Area108 Ų
Heavy Atom Count32
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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