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P2X3 antagonist 36

CAT: 0804-HY-143568Size: 1 EachDry Ice: NoHazardous: No
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Description
P2X3 antagonist 36 is a P2X3 antagonist extracted from patent WO2019081343A1 compound 156[1].
CAS Number
2310263-59-1
UNSPSC
12352005
Target
P2X Receptor
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/p2x3-antagonist-36.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC=C(Cl)C=C1)CN(C2=C3CN([C@H](C)CC)C2=O)C4=CC(C(F)(F)F)=NN4C3=O
Molecular Formula
C20H18ClF3N6O3
Molecular Weight
482.84
References & Citations
[1]Koppitz M, et, al. Novel pyrazolo-pyrrolo-pyrimidine-dione derivatives as p2x3 inhibitors. WO2019081343A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2X3 Receptor

Chemical Information

P2X3 antagonist 36
CAS Number2310263-59-1
PubChem CID142565060
IUPAC Name2-[5-[(2R)-butan-2-yl]-2,6-dioxo-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-chloro-2-pyridinyl)acetamide
Molecular FormulaC20H18ClF3N6O3
Molecular Weight482.8
XLogP2.7
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity868
SMILES
CC[C@@H](C)N1CC2=C(C1=O)N(C3=CC(=NN3C2=O)C(F)(F)F)CC(=O)NC4=NC=C(C=C4)Cl
InChI
InChI=1S/C20H18ClF3N6O3/c1-3-10(2)28-8-12-17(19(28)33)29(9-15(31)26-14-5-4-11(21)7-25-14)16-6-13(20(22,23)24)27-30(16)18(12)32/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,31)/t10-/m1/s1
InChIKey
AHDQSCWTJUABRN-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of P2X3 antagonist 36
CAS: 2310263-59-1
CID: 142565060
Formula: C20H18ClF3N6O3
MW: 482.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.8
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass482.1081006
Monoisotopic Mass482.1081006
Topological Polar Surface Area100 Ų
Heavy Atom Count33
Formal Charge0
Complexity868
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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