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 Formula: C₁₆H₁₄Br₂N₆O₄S Molecular Weight: 546.19 EC Number: 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

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°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

Endothelin receptor, ET-A/ET-B antagonist

Purity

≥98%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Pubchem Sid: 528763324
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
• Alternate CAS: 1103522-45-7
• PubChem CID: 25099191
• MeSH Entry Terms: 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)-
• Molecular Weight: 546.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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

References

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]