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Aprocitentan

CAT: 0804-HY-15895-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15895-02Size:5 mg
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Description
Aprocitentan (ACT-132577) is the major and pharmacologically active metabolite of Macitentan. Aprocitentan is an orally active dual ETA/ETB antagonist with IC50s of 3.4 nM and 987 nM, and pA2 valus of 6.7 and 5.5, respectively. Aprocitentan is an antihypertensive agent[1].
CAS Number
1103522-45-7
Product Name Alternative
ACT-132577
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Endothelin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease; Endocrinology
Assay Protocol
https://www.medchemexpress.com/ACT-132577.html
Purity
99.55
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=S(N)(NC1=NC=NC(OCCOC2=NC=C(Br)C=N2)=C1C3=CC=C(Br)C=C3)=O
Molecular Formula
C16H14Br2N6O4S
Molecular Weight
546.19
Precautions
H302, H315, H319, H335
References & Citations
[1]Iglarz M, et al. Pharmacology of macitentan, an orally active tissue-targeting dual endothelin receptor antagonist. J Pharmacol Exp Ther. 2008 Dec;327 (3) :736-45.|[2]Zhang J, et al. Pharmacokinetic study of ACT-132577 in rat plasma by ultra performance liquid chromatography-tandem mass spectrometry. Int J Clin Exp Med. 2015 Oct 15;8 (10) :18420-6
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

Aprocitentan

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

CAS Number1103522-45-7
PubChem CID25099191
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Molecular FormulaC16H14Br2N6O4S
Molecular Weight546.2
XLogP2.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity597
SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
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
Chemical Structure
2D Structure
2D structure of Aprocitentan
CAS: 1103522-45-7
CID: 25099191
Formula: C16H14Br2N6O4S
MW: 546.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.2
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass545.91435
Monoisotopic Mass543.91640
Topological Polar Surface Area151 Ų
Heavy Atom Count29
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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