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ML221

CAT: 0804-HY-103254-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103254-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML221 is a potent apelin (APJ) functional antagonist, inhibiting apelin-13-mediated activation of APJ, with IC50s of 0.70 μM in the cAMP assay, and 1.75 μM in the β-arrestin assay, and EC80 of 10 nM in both assays.
CAS Number
877636-42-5
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apelin Receptor (APJ) ; Arrestin
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ML221.html
Concentration
10mM
Purity
99.01
Solubility
DMSO : ≥ 31 mg/mL
Smiles
O=C1C=C(CSC2=NC=CC=N2)OC=C1OC(C3=CC=C([N+]([O-])=O)C=C3)=O
Molecular Formula
C17H11N3O6S
Molecular Weight
385.35
Precautions
H302, H315, H319, H335
References & Citations
[1]Maloney PR, et al. Discovery of 4-oxo-6- ((pyrimidin-2-ylthio) methyl) -4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor. Bioorg Med Chem Lett. 2012 Nov 1;22 (21) :6656-60.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate

4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester is a nitrobenzoic acid.

CAS Number877636-42-5
PubChem CID7217941
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Molecular FormulaC17H11N3O6S
Molecular Weight385.4
XLogP2.2
Topological Polar Surface Area150
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity646
SMILES
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
InChIKey
UASIRTUMPRQVFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
CAS: 877636-42-5
CID: 7217941
Formula: C17H11N3O6S
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass385.03685625
Monoisotopic Mass385.03685625
Topological Polar Surface Area150 Ų
Heavy Atom Count27
Formal Charge0
Complexity646
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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T4390-01ML221
A19446-10ML221 10mg
A19446-5ML221 5mg
A19446-50ML221 50mg
A19446-100ML221 100mg
A19446-25ML221 25mg
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