Skip to the beginning of the images gallery

ML 221 - ≥99%(HPLC), high purity , CAS No.877636-42-5, Antagonist of apelin receptor

COA

Grade & Purity:

Moligand™

≥99%(HPLC)

Cas Number: 877636-42-5
Molecular Weight: 385.35
PubChem CID: 7217941
PubChem SID: 504764737

In stock

Item Number

M286930

Grouped product items
SKU	Size	Availability	Price
M286930-5mg	5mg	3	$75.90
M286930-10mg	10mg	2	$129.90
M286930-25mg	25mg	1	$260.90
M286930-50mg	50mg	2	$423.90
M286930-100mg	100mg	2	$750.90

Apelin antagonist

View related series

Apelin Receptor (APJ) (10) apelin receptor Antagonist (4) Arrestin (14) Class A GPCR (4138) G Protein Related (287) GPCR/G Protein (3172)

Basic Description

Synonyms	5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one \| ML221 \| 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
Specifications & Purity	Moligand™, ≥99%(HPLC)
Biochemical and Physiological Mechanisms	Apelin receptor (APJ) antagonist (IC50values are 0.70 and 1.75μM in a cAMP assay andβ-arrestin assay, respectively). Displays >37-fold selectivity over the closely related angiotensin II type 1 (AT1) receptor. Exhibits no toxicity towards human hepatocyte
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of apelin receptor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzoic acids and derivatives
Alternative Parents	Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Pyranones and derivatives Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acid esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Nitrobenzoate - Benzoate ester - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Pyranone - Alkylarylthioether - Pyran - Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Cyclic ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APLNR Tchem Apelin receptor (0 Activities)

Discover Target: APLNR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504764737
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504764737
IUPAC Name	[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
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
Smiles	C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES	C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
WGK Germany	3
MeSH Entry Terms	4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate;ML221
Molecular Weight	385.35
Reaxy-Rn	23023940
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23023940&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
K2214763	Certificate of Analysis	Jul 25, 2022	M286930
K2214713	Certificate of Analysis	Jul 25, 2022	M286930
K2214789	Certificate of Analysis	Jul 25, 2022	M286930
K2214704	Certificate of Analysis	Jul 25, 2022	M286930
K2214745	Certificate of Analysis	Jul 25, 2022	M286930

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 3.85, Max Conc. mM: 10
Molecular Weight	385.400 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	385.037 Da
Monoisotopic Mass	385.037 Da
Topological Polar Surface Area	150.000 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	646.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration