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A1AR antagonist 6

CAT: 0804-HY-147545-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147545-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A1AR antagonist 6 (compound 15) is a potent and selective A1AR (A1 adenosine receptor) antagonist, with a pIC50 of 6.38 and a pKi of 7.13[1].
CAS Number
329693-22-3
UNSPSC
12352005
Target
Adenosine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/a1ar-antagonist-6.html
Purity
98.13
Solubility
10 mM in DMSO
Smiles
N#CC1=C(N=C2CCCCC2=C1C3=CC=C4OCOC4=C3)N
Molecular Formula
C17H15N3O2
Molecular Weight
293.32
References & Citations
[1]Wei Y, et al. Identification of new potent A1 adenosine receptor antagonists using a multistage virtual screening approach. Eur J Med Chem. 2020 Feb 1;187:111936.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Adenosine A1 receptor (A1R) ; Adenosine A2A receptor (A2AR)

Chemical Information

A1AR antagonist 6
CAS Number329693-22-3
PubChem CID679358
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Molecular FormulaC17H15N3O2
Molecular Weight293.32
XLogP3.4
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
C1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H15N3O2/c18-8-12-16(10-5-6-14-15(7-10)22-9-21-14)11-3-1-2-4-13(11)20-17(12)19/h5-7H,1-4,9H2,(H2,19,20)
InChIKey
XLHNDQCQIVHZLN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A1AR antagonist 6
CAS: 329693-22-3
CID: 679358
Formula: C17H15N3O2
MW: 293.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.32
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass293.116426730
Monoisotopic Mass293.116426730
Topological Polar Surface Area81.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
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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