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Macitentan

CAS No.:
1103522-45-7
Catalog Number:
AG008TD9
Molecular Formula:
C16H14Br2N6O4S
Molecular Weight:
546.1932
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$640
- +
10mg
98%
1 week
United States
$890
- +
50mg
98%
1 week
United States
$2557
- +
100mg
98%
1 week
United States
$3557
- +
Product Description
Catalog Number:
AG008TD9
Chemical Name:
Macitentan
CAS Number:
1103522-45-7
Molecular Formula:
C16H14Br2N6O4S
Molecular Weight:
546.1932
MDL Number:
MFCD28155267
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)
InChI Key:
DKULOVKANLVDEA-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)N
UNII:
MZI81HV01P
Properties
Complexity:
597  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
545.914g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
546.194g/mol
Monoisotopic Mass:
543.916g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Literature
Title Journal
The discovery of N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide (Macitentan), an orally active, potent dual endothelin receptor antagonist. Journal of medicinal chemistry 20120913
Effect of cyclosporine and rifampin on the pharmacokinetics of macitentan, a tissue-targeting dual endothelin receptor antagonist. The AAPS journal 20120301
Pharmacology of macitentan, an orally active tissue-targeting dual endothelin receptor antagonist. The Journal of pharmacology and experimental therapeutics 20081201
Properties