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A2A receptor antagonist 2

CAT: 0804-HY-144672Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144672Size:1 Each
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Description
A2A receptor antagonist 2 (Compound 57) is a potent, highly selective adenosine A2A receptor (A2AR) antagonist with an IC50 of 8.3 nM[1].
CAS Number
2767206-20-0
UNSPSC
12352005
Target
Adenosine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/a2a-receptor-antagonist-2.html
Solubility
10 mM in DMSO
Smiles
NC1=NC(C2=CC=C(O2)C)=C3C(N(C(C=N3)=O)CCN4CCN(C[C@@H]4C)C5=CC=C(C=C5F)OC)=N1
Molecular Formula
C25H28FN7O3
Molecular Weight
493.53
References & Citations
[1]Fazhi Yu, et al. Design, Synthesis, and Bioevaluation of 2-Aminopteridin-7 (8H) -one Derivatives as Novel Potent Adenosine A2A Receptor Antagonists for Cancer Immunotherapy. J Med Chem. 2022 Mar 10;65 (5) :4367-4386.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Adenosine A2A receptor (A2AR)

Chemical Information

A2A receptor antagonist 2
CAS Number2767206-20-0
PubChem CID163215434
IUPAC Name2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
Molecular FormulaC25H28FN7O3
Molecular Weight493.5
XLogP2.5
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity806
SMILES
C[C@H]1CN(CCN1CCN2C(=O)C=NC3=C(N=C(N=C32)N)C4=CC=C(O4)C)C5=C(C=C(C=C5)OC)F
InChI
InChI=1S/C25H28FN7O3/c1-15-14-32(19-6-5-17(35-3)12-18(19)26)9-8-31(15)10-11-33-21(34)13-28-23-22(20-7-4-16(2)36-20)29-25(27)30-24(23)33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,27,29,30)/t15-/m0/s1
InChIKey
QLDKSNSJQOSBLD-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of A2A receptor antagonist 2
CAS: 2767206-20-0
CID: 163215434
Formula: C25H28FN7O3
MW: 493.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass493.22376594
Monoisotopic Mass493.22376594
Topological Polar Surface Area113 Ų
Heavy Atom Count36
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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