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ZINC49534341

CAT: 0804-HY-156907-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156907-01Size:5 mg
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Description
ZINC49534341 is a MRGPRX2 antagonist, with a Ki of 32 nM[1].
CAS Number
1274013-03-4
UNSPSC
12352005
Hazard Statement
H302, H312, H315, H319, H332, 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/zinc49534341.html
Purity
99.13
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1N(CC2=NC=CS2)C(NC3=C1C=CC=C3)=S
Molecular Formula
C12H9N3OS2
Molecular Weight
275.35
Precautions
H302, H312, H315, H319, H332, H335
References & Citations
[1]Brian K. Shoichet, et al. Mrgprx2 antagonists and uses thereof. Patent, WO2023039448A1.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Sulfanyl-3-((1,3-thiazol-2-yl)methyl)-3,4-dihydroquinazolin-4-one
CAS Number1274013-03-4
PubChem CID54964597
IUPAC Name2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one
Molecular FormulaC12H9N3OS2
Molecular Weight275.4
XLogP1.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity363
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=NC=CS3
InChI
InChI=1S/C12H9N3OS2/c16-11-8-3-1-2-4-9(8)14-12(17)15(11)7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)
InChIKey
KGOOTXSIHAFXQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Sulfanyl-3-((1,3-thiazol-2-yl)methyl)-3,4-dihydroquinazolin-4-one
CAS: 1274013-03-4
CID: 54964597
Formula: C12H9N3OS2
MW: 275.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.4
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass275.01870427
Monoisotopic Mass275.01870427
Topological Polar Surface Area106 Ų
Heavy Atom Count18
Formal Charge0
Complexity363
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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CatalogName
T80727-01ZINC49534341

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