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 Formule: C₁₆H₁₄Br₂N₆O₄S Poids moléculaire: 546.19 Numéro 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Endothelin receptor, ET-A/ET-B antagonist

Pureté

≥98%

Propriétés du produit

• ALogP: 2.4

Noms et identifiants

• Pubchem Sid: 528763324
• Sourires canoniques: 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)
• Isomères SMILES: C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
• CAS alternatif: 1103522-45-7
• PubChem CID: 25099191
• Termes d'entrée 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)-
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Références

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]