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A2A receptor antagonist 3

CAT: 0931-T62797-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62797-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2738606-83-0
Target
Others, Adenosine Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience
Bioactivity
A2A receptor antagonist 3 (Example 92) is an adenosine A2A receptor antagonist (Ki: 0.4 nM) and a receptor (Ki: 1467 nM) .
Smiles
C(N[C@H](C(C)(C)O)C)(=O)C1=NC2=C(C(=NN2C=C1)C3=CC(C#N)=CC=C3)C=4C=C(C)N=C(C)C4
Molecular Formula
C26H26N6O2
Molecular Weight
454.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A2A receptor antagonist 3

Adenosine A2A Receptor Antagonist JNJ-86974680 is an immune checkpoint inhibitor and antagonist of the adenosine A2A receptor (A2AR; ADORA2A), with potential immunomodulating and antineoplastic activities. Upon administration, A2AR antagonist JNJ-86974680 selectively binds to and inhibits A2AR expressed on T-lymphocytes. This prevents tumor-released adenosine from interacting with the A2A receptors, thereby blocking the adenosine/A2AR-mediated inhibition of T-lymphocytes. This results in the proliferation and activation of T-lymphocytes, and stimulates a T-cell-mediated immune response against tumor cells. A2AR, a G protein-coupled receptor, is highly expressed on the cell surfaces of T-cells and, upon activation by adenosine, inhibits their proliferation and activation. Adenosine is often overproduced by cancer cells and plays a key role in immunosuppression.

CAS Number2738606-83-0
PubChem CID157038619
IUPAC Name2-(3-cyanophenyl)-3-(2,6-dimethyl-4-pyridinyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
Molecular FormulaC26H26N6O2
Molecular Weight454.5
XLogP3
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity770
SMILES
CC1=CC(=CC(=N1)C)C2=C3N=C(C=CN3N=C2C4=CC=CC(=C4)C#N)C(=O)N[C@@H](C)C(C)(C)O
InChI
InChI=1S/C26H26N6O2/c1-15-11-20(12-16(2)28-15)22-23(19-8-6-7-18(13-19)14-27)31-32-10-9-21(30-24(22)32)25(33)29-17(3)26(4,5)34/h6-13,17,34H,1-5H3,(H,29,33)/t17-/m0/s1
InChIKey
ICIFFGNFPYKGTD-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of A2A receptor antagonist 3
CAS: 2738606-83-0
CID: 157038619
Formula: C26H26N6O2
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass454.21172409
Monoisotopic Mass454.21172409
Topological Polar Surface Area116 Ų
Heavy Atom Count34
Formal Charge0
Complexity770
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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