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A1/A3 AR antagonist 3

CAT: 0931-T79027-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T79027-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2665804-57-7
Target
Adenosine Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
A1/A3 AR Antagonist 3 is a dual A1R/A3R antagonist that demonstrates high affinity within the low-micromolar to nanomolar range, and is potentially useful in the research of chronic heart diseases [1].
Smiles
N(C1=C2C(C(=NN2)C3=CC=CC=C3)=CC(C#N)=N1)C4=CC(OC)=C(OC)C(OC)=C4
Molecular Formula
C22H19N5O3
Molecular Weight
401.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A1/A3 AR antagonist 3
CAS Number2665804-57-7
PubChem CID167312186
IUPAC Name3-phenyl-7-(3,4,5-trimethoxyanilino)-1H-pyrazolo[5,4-c]pyridine-5-carbonitrile
Molecular FormulaC22H19N5O3
Molecular Weight401.4
XLogP4
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity593
SMILES
COC1=CC(=CC(=C1OC)OC)NC2=NC(=CC3=C2NN=C3C4=CC=CC=C4)C#N
InChI
InChI=1S/C22H19N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKey
QGDXZJBGCQOZLE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A1/A3 AR antagonist 3
CAS: 2665804-57-7
CID: 167312186
Formula: C22H19N5O3
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass401.14878949
Monoisotopic Mass401.14878949
Topological Polar Surface Area105 Ų
Heavy Atom Count30
Formal Charge0
Complexity593
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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