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aprocitentan - 98%, high purity , Endothelin receptor, ET-A/ET-B antagonist, CAS No.1103522-45-7, Endothelin receptor, ET-A/ET-B antagonist

1 Citations

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 1103522-45-7
Molecular Weight: 546.19
EC Number: 845-725-0
PubChem CID: 25099191

In stock

Item Number

A607692

Grouped product items
SKU	Size	Availability	Price
A607692-1mg	1mg	2	$84.90
A607692-5mg	5mg	2	$185.90
A607692-10mg	10mg	1	$279.90
A607692-25mg	25mg	1	$519.90
A607692-50mg	50mg	1	$729.90
A607692-100mg	100mg	1	$1,089.90

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Class A GPCR (4138) ETA receptor Antagonist (21) ETB receptor Antagonist (14)

Basic Description

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 Temp	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

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
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

Product Properties

ALogP	2.4

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

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

Names and Identifiers

IUPAC Name	5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
INCHI	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)
InChIKey	DKULOVKANLVDEA-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
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

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.

12 results found

Lot Number	Certificate Type	Date	Item
F2405184	Certificate of Analysis	Mar 02, 2024	A607692
F2405185	Certificate of Analysis	Mar 02, 2024	A607692
F2405181	Certificate of Analysis	Mar 02, 2024	A607692
F2405182	Certificate of Analysis	Mar 02, 2024	A607692
F2405183	Certificate of Analysis	Mar 02, 2024	A607692
F2405186	Certificate of Analysis	Mar 02, 2024	A607692
F2405187	Certificate of Analysis	Mar 02, 2024	A607692
F2405188	Certificate of Analysis	Mar 02, 2024	A607692
F2405189	Certificate of Analysis	Mar 02, 2024	A607692
F2405190	Certificate of Analysis	Mar 02, 2024	A607692
F2405191	Certificate of Analysis	Mar 02, 2024	A607692
F2405192	Certificate of Analysis	Mar 02, 2024	A607692

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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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

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).

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