Macitentan

CAT: 0804-HY-14184-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-14184-01Size:5 mg

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Description

Macitentan (ACT-064992) is an orally active, non-peptide dual ETA and ETB (endothelin receptor) antagonist. Macitentan has the potential for idiopathic pulmonary fibrosis (IPF) and pulmonary arterial hypertension (PAH) [1].

CAS Number

441798-33-0

Product Name Alternative

ACT-064992

UNSPSC

12352005

Hazard Statement

H360

Target

Apoptosis; Endothelin Receptor

Type

Reference compound

Related Pathways

Apoptosis; GPCR/G Protein

Applications

COVID-19-immunoregulation

Field of Research

Cardiovascular Disease; Endocrinology; Cancer

Assay Protocol

https://www.medchemexpress.com/Macitentan.html

Concentration

10mM

Purity

99.87

Solubility

DMSO : ≥ 50 mg/mL

Smiles

BrC1=CN=C(OCCOC2=C(C3=CC=C(Br)C=C3)C(NS(NCCC)(=O)=O)=NC=N2)N=C1

Molecular Formula

C19H20Br2N6O4S

Molecular Weight

588.27

Precautions

H360

References & Citations

[1]Corallo C, et al. Bosentan and macitentan prevent the endothelial-to-mesenchymal transition (EndoMT) in systemic sclerosis: in vitro study. Arthritis Res Ther. 2016 Oct 6;18 (1) :228.|[2]Sen S, et al. Renal, retinal and cardiac changes in type 2 diabetes are attenuated by macitentan, a dual endothelin receptor antagonist. Life Sci. 2012 Apr 13.|[3]Bruderer S, et al. Effect of cyclosporine and rifampin on the pharmacokinetics of macitentan, a tissue-targeting dual endothelin receptor antagonist. AAPS J. 2012 Mar;14 (1) :68-78.|[4]Kim SJ, et al. Antivascular therapy for multidrug-resistant ovarian tumors by macitentan, a dual endothelin receptor antagonist. Transl Oncol. 2012 Feb;5 (1) :39-47.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

Launched

Isoform

ETA; ETB

Chemical Information

Macitentan

Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist and an orphan drug. It is an aromatic ether, a ring assembly, an organobromine compound, a member of pyrimidines and a member of sulfamides. It is functionally related to an ethylene glycol and an ACT-132577.

CAS Number	441798-33-0
PubChem CID	16004692
IUPAC Name	5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular Formula	C19H20Br2N6O4S
Molecular Weight	588.3
XLogP	3.7
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Heavy Atom Count	32
Formal Charge	0
Complexity	642

SMILES

CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br

InChI

InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

InChIKey

JGCMEBMXRHSZKX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 441798-33-0

CID: 16004692

Formula: C19H20Br2N6O4S

MW: 588.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	588.3
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	587.96130
Monoisotopic Mass	585.96335
Topological Polar Surface Area	137 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	642
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T2561-01	Macitentan

Macitentan

Chemical Information

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