aprocitentan - Moligand™, ≥98% , Endothelin receptor, ET-A/ET-B antagonist, CAS No.1103522-45-7, Endothelin receptor, ET-A/ET-B antagonist

CAS: 1103522-45-7 Cat. No.: A607692 Fórmula: C₁₆H₁₄Br₂N₆O₄S Peso molecular: 546.19 Número CE: 845-725-0 PubChem CID: 25099191

GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEBI:76609 | N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric diamide | Sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)- | 1103522-45-7 | EX-A4419 | AC-36529 | AKOS028114466 | To

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

CHEBI:76609 | N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric diamide | Sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)- | 1103522-45-7 | EX-A4419 | AC-36529 | AKOS028114466 | To

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Endothelin receptor, ET-A/ET-B antagonist

Pureza

≥98%

Propriedades do produto

• ALogP: 2.4

Nomes e identificadores

• Pubchem Sid: 528763324
• Sorrisos canónicos: C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
• IUPAC Name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
• InChIKey: DKULOVKANLVDEA-UHFFFAOYSA-N
• INCHI: 1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
• SMILES isoméricas: C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
• CAS alternativo: 1103522-45-7
• PubChem CID: 25099191
• Termos de entrada MeSH: ACT-132577;aprocitentan;N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric diamide;sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-
• Peso molecular: 546.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Bromobenzenes Alkyl aryl ethers Sulfuric acid diamides Imidolactams Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Bromobenzene - Halobenzene - Halopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Sulfuric acid diamide - Heteroaromatic compound - Organic sulfuric acid or derivatives - Ether - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organobromide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: organobromine compound - aromatic ether - pyrimidines - ring assembly - sulfamides

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.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

EDNRA Tclin Endothelin-1 receptor (3 Activities)

Discover Target: EDNRA

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

EDNRB Tclin Endothelin receptor type B (1 Activities)

Discover Target: EDNRB

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

EDNRB Tclin Endothelin receptor ET-B (1928 Activities)

Discover Target: EDNRB

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

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

Discover Target: EDNRA

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 546.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 545.914 Da
• Monoisotopic Mass: 543.916 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 597.000
• 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

Referências

1. Hao-Xiang Gao, Jie Yu, Nan Chen, Wei-Cai Zeng.  (2020)  Effects and mechanism of tea polyphenols on the quality of oil during frying process.  JOURNAL OF FOOD SCIENCE,  85  (11): (3786-3796).  [PMID:32990338] [10.1111/1750-3841.15470]