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P2X3 antagonist 37

CAT: 0804-HY-143576Size: 1 EachDry Ice: NoHazardous: No
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Description
P2X3 antagonist 37 is a potent P2X3 receptor antagonist with an IC50 of 32.45 nM for hP2X3 (WO2021115225A1, example 68) [1].
CAS Number
2649318-40-9
UNSPSC
12352005
Target
P2X Receptor
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/p2x3-antagonist-37.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC=C(F)C=C1)CN2C3=CC(C#N)=NN3C4=NC(C(F)(F)F)=CC=C4C2=O
Molecular Formula
C18H9F4N7O2
Molecular Weight
431.30
References & Citations
[1]Pyrazole-containing polycyclic derivative inhibitor, preparation method therefor and application thereof. WO2021115225A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2X3 Receptor

Chemical Information

P2X3 antagonist 37
CAS Number2649318-40-9
PubChem CID156475572
IUPAC Name2-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-N-(5-fluoro-2-pyridinyl)acetamide
Molecular FormulaC18H9F4N7O2
Molecular Weight431.3
XLogP1.8
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity772
SMILES
C1=CC(=NC=C1F)NC(=O)CN2C3=CC(=NN3C4=C(C2=O)C=CC(=N4)C(F)(F)F)C#N
InChI
InChI=1S/C18H9F4N7O2/c19-9-1-4-13(24-7-9)26-14(30)8-28-15-5-10(6-23)27-29(15)16-11(17(28)31)2-3-12(25-16)18(20,21)22/h1-5,7H,8H2,(H,24,26,30)
InChIKey
UOBGZZXUXDYSDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P2X3 antagonist 37
CAS: 2649318-40-9
CID: 156475572
Formula: C18H9F4N7O2
MW: 431.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.3
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass431.07538520
Monoisotopic Mass431.07538520
Topological Polar Surface Area117 Ų
Heavy Atom Count31
Formal Charge0
Complexity772
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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Alternative Products

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