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MrgprX2 antagonist-4

CAT: 0804-HY-145194-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145194-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MrgprX2 antagonist-4 is an MrgprX2 antagonist extracted from patent US20210128561A1, compound B-51 E117. MrgprX2 antagonist-4 can be used for the research of inflammatory disorders of the skin[1].
CAS Number
2641398-04-9
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
Mas-related G-protein-coupled Receptor (MRGPR)
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-4.html
Purity
99.85
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1C(CC)=C(C(C)C)N=C2NC3=CC=C(C)C=C3N12
Molecular Formula
C16H19N3O
Molecular Weight
269.34
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362-P403+P233-P405-P501
References & Citations
[1]Müller C, et, al. MRGX Receptor Antagonists. US20210128561A1.|[2]Porebski G, et, al. Mas-Related G Protein-Coupled Receptor-X2 (MRGPRX2) in Drug Hypersensitivity Reactions. Front Immunol. 2018 Dec 20;9:3027.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

12-Ethyl-4-methyl-11-(propan-2-yl)-1,8,10-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,11-pentaen-13-one
CAS Number2641398-04-9
PubChem CID156312372
IUPAC Name3-ethyl-7-methyl-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one
Molecular FormulaC16H19N3O
Molecular Weight269.34
XLogP3.8
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity443
SMILES
CCC1=C(NC2=NC3=C(N2C1=O)C=C(C=C3)C)C(C)C
InChI
InChI=1S/C16H19N3O/c1-5-11-14(9(2)3)18-16-17-12-7-6-10(4)8-13(12)19(16)15(11)20/h6-9H,5H2,1-4H3,(H,17,18)
InChIKey
GEBQJASGYKVDHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 12-Ethyl-4-methyl-11-(propan-2-yl)-1,8,10-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,11-pentaen-13-one
CAS: 2641398-04-9
CID: 156312372
Formula: C16H19N3O
MW: 269.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.34
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass269.152812238
Monoisotopic Mass269.152812238
Topological Polar Surface Area46.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity443
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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