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Mrgx2 antagonist-2

CAT: 0804-HY-148492Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-148492Size:1 Each
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Description
Mrgx2 antagonist-2 is a Mrgx2 antagonist (Example 123 in reference patent) with a pIC50 of 8.6. Mrgx2 antagonist-2 can be used in the research of MrgX2 -mediated diseases or disorders[1].
CAS Number
2767111-67-9
UNSPSC
12352005
Target
Mas-related G-protein-coupled Receptor (MRGPR)
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/mrgx2-antagonist-2.html
Solubility
10 mM in DMSO
Smiles
FC1([C@@H](C2=CC=[N+]([O-])C=C2)CN(CC1)[C@@H](C)C(NC3=NC=C(OC4=C(C=C(C=C4)F)F)N=C3)=O)F
Molecular Formula
C23H21F4N5O3
Molecular Weight
491.44
References & Citations
[1]Edward Brnardic, et al. Mrgx2 antagonists. Patent. WO2022073904.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Mrgx2 antagonist-2
CAS Number2767111-67-9
PubChem CID164734529
IUPAC Name(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)pyrazin-2-yl]propanamide
Molecular FormulaC23H21F4N5O3
Molecular Weight491.4
XLogP2.3
Topological Polar Surface Area92.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity715
SMILES
C[C@@H](C(=O)NC1=CN=C(C=N1)OC2=C(C=C(C=C2)F)F)N3CCC([C@H](C3)C4=CC=[N+](C=C4)[O-])(F)F
InChI
InChI=1S/C23H21F4N5O3/c1-14(31-9-6-23(26,27)17(13-31)15-4-7-32(34)8-5-15)22(33)30-20-11-29-21(12-28-20)35-19-3-2-16(24)10-18(19)25/h2-5,7-8,10-12,14,17H,6,9,13H2,1H3,(H,28,30,33)/t14-,17+/m0/s1
InChIKey
UOCITXUZOXOHLH-WMLDXEAASA-N
Chemical Structure
2D Structure
2D structure of Mrgx2 antagonist-2
CAS: 2767111-67-9
CID: 164734529
Formula: C23H21F4N5O3
MW: 491.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass491.15805220
Monoisotopic Mass491.15805220
Topological Polar Surface Area92.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity715
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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