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ML 221 - 10mM in DMSO, high purity , CAS No.877636-42-5, Antagonist of apelin receptor
Basic Description
Synonyms
5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one
Specifications & Purity
Moligand™, 10mM in DMSO
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 -80°C
Shipped In
Ice chest + Ice pads
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
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
Data sources
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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)
Chemical and Physical Properties
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 Ų
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
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