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ADORA2A/PDE4D-IN-1

CAT: 0804-HY-170397Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-170397Size:1 Each
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Description
ADORA2A/PDE4D-IN-1 (Compound 9) is a dual inhibitor for adenosine A2a receptor (ADORA2A) and phosphodiesterase 4D (PDE4D) . ADORA2A/PDE4D-IN-1 can be used in research of bronchial asthma[1].
CAS Number
1321513-73-8
UNSPSC
12352005
Target
Adenosine Receptor; Phosphodiesterase (PDE)
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Smiles
NC1=NC(C2=CC=CC=C2)=C(C3=CC=NC=C3)N=N1
Molecular Formula
C14H11N5
Molecular Weight
249.27
References & Citations
[1]Yasuda K, et al., De novo generation of dual-target compounds using artificial intelligence. iScience. 2024 Dec 17;28 (1) :111526.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Adora2A/pde4D-IN-1
CAS Number1321513-73-8
PubChem CID67363077
IUPAC Name5-phenyl-6-pyridin-4-yl-1,2,4-triazin-3-amine
Molecular FormulaC14H11N5
Molecular Weight249.27
XLogP1.1
Topological Polar Surface Area77.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity273
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)N)C3=CC=NC=C3
InChI
InChI=1S/C14H11N5/c15-14-17-12(10-4-2-1-3-5-10)13(18-19-14)11-6-8-16-9-7-11/h1-9H,(H2,15,17,19)
InChIKey
CTRSWEIROKNMCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adora2A/pde4D-IN-1
CAS: 1321513-73-8
CID: 67363077
Formula: C14H11N5
MW: 249.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight249.27
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass249.10144537
Monoisotopic Mass249.10144537
Topological Polar Surface Area77.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity273
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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