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MrgprX2 antagonist-6

CAT: 0804-HY-145892Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145892Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2902573-97-9
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/mrgprx2-antagonist-6.html
Solubility
10 mM in DMSO
Smiles
[H]C1=CC(NC(NC2=NC(COC3=CC=C(C=C3)CCCCN4C=CN=N4)=CO2)=O)=CC=C1C(F)(F)F
Molecular Weight
500.47
References & Citations
[1]Lu J, et, al. Synthesis and evaluation of new potential anti-pseudo-allergic agents. Bioorg Med Chem Lett. 2022 Mar 1;59:128575.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

MrgprX2 antagonist-6
CAS Number2902573-97-9
PubChem CID163322324
IUPAC Name1-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
Molecular FormulaC24H23F3N6O3
Molecular Weight500.5
XLogP4
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity672
SMILES
C1=CC(=CC=C1CCCCN2C=CN=N2)OCC3=COC(=N3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)
InChIKey
FMAUNNHWYUDVKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MrgprX2 antagonist-6
CAS: 2902573-97-9
CID: 163322324
Formula: C24H23F3N6O3
MW: 500.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass500.17837310
Monoisotopic Mass500.17837310
Topological Polar Surface Area107 Ų
Heavy Atom Count36
Formal Charge0
Complexity672
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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