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MrgprX2 antagonist-7

CAT: 0804-HY-145893Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145893Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2902573-98-0
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-7.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC(COC2=CC=C(C=C2)CCCCN3C=CN=N3)=CO1)NC4=CC=C(C(C(F)(F)F)=C4)Cl
Molecular Weight
534.92
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-7
CAS Number2902573-98-0
PubChem CID163322325
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]urea
Molecular FormulaC24H22ClF3N6O3
Molecular Weight534.9
XLogP4.6
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity716
SMILES
C1=CC(=CC=C1CCCCN2C=CN=N2)OCC3=COC(=N3)NC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F
InChI
InChI=1S/C24H22ClF3N6O3/c25-21-9-6-17(13-20(21)24(26,27)28)30-22(35)32-23-31-18(15-37-23)14-36-19-7-4-16(5-8-19)3-1-2-11-34-12-10-29-33-34/h4-10,12-13,15H,1-3,11,14H2,(H2,30,31,32,35)
InChIKey
LGWUGQFHDRPHIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MrgprX2 antagonist-7
CAS: 2902573-98-0
CID: 163322325
Formula: C24H22ClF3N6O3
MW: 534.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.9
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass534.1394008
Monoisotopic Mass534.1394008
Topological Polar Surface Area107 Ų
Heavy Atom Count37
Formal Charge0
Complexity716
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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