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A1/A3 AR antagonist 2

CAT: 0931-T61744-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61744-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408833-02-1
Target
Adenosine Receptor, Others
Related Pathways
GPCR/G Protein, Neuroscience, Others
Bioactivity
The compound is an A1/A3 adenosine receptor antagonist that aids in the treatment of (neurological) inflammatory diseases.
Smiles
C(=O)(C1=C(N=C(NC(=O)C2=CC=CO2)S1)C3=CC=CC=C3)C4=CC=C(C)C=C4
Molecular Formula
C22H16N2O3S
Molecular Weight
388.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A1/A3 AR antagonist 2
CAS Number2408833-02-1
PubChem CID162673862
IUPAC NameN-[5-(4-methylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
Molecular FormulaC22H16N2O3S
Molecular Weight388.4
XLogP5.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity558
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(N=C(S2)NC(=O)C3=CC=CO3)C4=CC=CC=C4
InChI
InChI=1S/C22H16N2O3S/c1-14-9-11-16(12-10-14)19(25)20-18(15-6-3-2-4-7-15)23-22(28-20)24-21(26)17-8-5-13-27-17/h2-13H,1H3,(H,23,24,26)
InChIKey
NSGJWVVFFNBRGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A1/A3 AR antagonist 2
CAS: 2408833-02-1
CID: 162673862
Formula: C22H16N2O3S
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass388.08816355
Monoisotopic Mass388.08816355
Topological Polar Surface Area100 Ų
Heavy Atom Count28
Formal Charge0
Complexity558
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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