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P2X3 antagonist 38

CAT: 0804-HY-153710Size: 1 EachDry Ice: NoHazardous: No
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Description
P2X3 antagonist 38 (compound 4) is a potent and orally active P2X3 antagonist with IC50 values of 0.132, 0.165, 0.421 µM for hP2X3, rP2X3, gpP2X3, respectively[1].
CAS Number
2545974-71-6
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-38.html
Solubility
10 mM in DMSO
Smiles
CCOC(N([C@@H]1C(C2=CC=C(C=C2)C)=NN(C1)C(N[C@@H](C3=CN=C(C(F)(F)F)N=C3)C)=O)C)=O
Molecular Formula
C22H25F3N6O3
Molecular Weight
478.47
References & Citations
[1]YunFeng Chen, et al. N-carboxamidopyrazoline derivative serving as p2x3 receptor antagonist and applications. WO2022028154A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P2X3 Receptor

Chemical Information

P2X3 antagonist 38
CAS Number2545974-71-6
PubChem CID155673399
IUPAC Nameethyl N-methyl-N-[(4S)-5-(4-methylphenyl)-2-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]carbamate
Molecular FormulaC22H25F3N6O3
Molecular Weight478.5
XLogP2.9
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity749
SMILES
CCOC(=O)N(C)[C@H]1CN(N=C1C2=CC=C(C=C2)C)C(=O)N[C@H](C)C3=CN=C(N=C3)C(F)(F)F
InChI
InChI=1S/C22H25F3N6O3/c1-5-34-21(33)30(4)17-12-31(29-18(17)15-8-6-13(2)7-9-15)20(32)28-14(3)16-10-26-19(27-11-16)22(23,24)25/h6-11,14,17H,5,12H2,1-4H3,(H,28,32)/t14-,17+/m1/s1
InChIKey
YWXUUAFSFJYNHA-PBHICJAKSA-N
Chemical Structure
2D Structure
2D structure of P2X3 antagonist 38
CAS: 2545974-71-6
CID: 155673399
Formula: C22H25F3N6O3
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass478.19402317
Monoisotopic Mass478.19402317
Topological Polar Surface Area100 Ų
Heavy Atom Count34
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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