5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Synonym(s):5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

CAS NO.：877636-42-5
Empirical Formula: C17H11N3O6S
Molecular Weight: 385.35
SAFETY DATA SHEET (SDS)
Update Date: 2023-06-30 15:45:59

5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one Structural

What is 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one?

Description

ML-221 is an antagonist of the G protein-coupled receptor (GPCR) APJ (IC₅₀ = 4.8 μM). It is selective for APJ over the angiotensin II type 1 (AT₁) receptor (IC₅₀ = >78 μM). ML-221 antagonizes apelin 13-induced activation of APJ in cAMP and β-arrestin recruitment assays (IC₅₀s = 0.7 and 1.75 μM, respectively). It inhibits proliferation and angiogenesis in Mz-ChA-1 cholangiocarcinoma cells when used at concentrations ranging from 5 to 15 μM. In vivo, ML-221 (150 μg/kg) reduces tumor growth in a Mz-ChA-1 mouse xenograft model. Intrathecal injection of ML-221 (10 μg per animal) reduces mechanical allodynia and heat hyperalgesia induced by chronic constriction injury (CCI) of the sciatic nerve in rats. ML-221 also inhibits pathological angiogenesis and enhances normal vessel recovery in retinal ischemic regions in a mouse model of oxygen-induced retinopathy.

The Uses of 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

ML 221 is a functional antagonist of the apelin (APJ) receptor which is shown to treat or mediate the homeostasis of the cardiovascular system.

Definition

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

storage

Store at +4°C

Properties of 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Boiling point:	624.1±55.0 °C(Predicted)
Density	1.54±0.1 g/cm3(Predicted)
storage temp.	Sealed in dry,2-8°C
solubility	DMSO: soluble5mg/mL, clear (warmed)
pka	0.30±0.33(Predicted)
form	powder
color	white to beige

Safety information for 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

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