CAS No.441798-33-0,macitentan Suppliers

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Basic Information

Molecular Structure:
CAS No.:	441798-33-0
Name:	macitentan

Formula:	C₁₉H₂₀Br₂N₆O₄S
Molecular Weight:	588.27
Synonyms:	N-[5-(4-Bromophenyl)-6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)- pyrimidin-4-yl]-N-propylaminosulfonamide;N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide;
Density:	1.675 g/cm³
Boiling Point:	692.397 °C at 760 mmHg
Flash Point:	372.548 °C
PSA:	159.84000
LogP:	5.37240

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Specification

The Macitentan, with the CAS registry number 441798-33-0, is also known as N-[5-(4-Bromophenyl)-6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)- pyrimidin-4-yl]-N-propylaminosulfonamide. This chemical's molecular formula is C₁₉H₂₀Br₂N₆O₄S and molecular weight is 588.27. What's more, its systematic name is N-[5-(4-Bromophenyl)-6-{2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy}-4-pyrimidinyl]-N'-propylsulfuric diamide. Its classification code is Pulmonary arterial hypertension, idiopathic pulmonary fibrosis, oncology. This chemical is an investigational drug being studied for the treatment of pulmonary arterial hypertension. It acts as a dual endothelin receptor antagonist and is being developed by Actelion.

Physical properties of Macitentan are: (1)ACD/LogP: 5.411; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.80; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 1859.99; (6)ACD/BCF (pH 7.4): 105.57; (7)ACD/KOC (pH 5.5): 5100.20; (8)ACD/KOC (pH 7.4): 289.48; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 136.6 Å²; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 125.558 cm³; (15)Molar Volume: 351.203 cm³; (16)Polarizability: 49.775×10^-24cm³; (17)Surface Tension: 64.8 dyne/cm; (18)Density: 1.675 g/cm³; (19)Flash Point: 372.548 °C; (20)Enthalpy of Vaporization: 101.45 kJ/mol; (21)Boiling Point: 692.397 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Pharmacodynamics of Macitentan are: Macitentan has an active metabolite, ACT-132577, which is an oxidative depropylation product. Both macitentan and ACT-132577 are mainly excreted in form of hydrolysis products via urine (about 2/3 of all metabolites) and faeces (1/3). Co-administration of ciclosporin has only a slight effect on the concentrations of macitentan and its active metabolite, while rifampicin decreases the area under the curve (AUC) of the drug's blood plasma concentration by 79%, and ketoconazole approximately doubles it. This corresponds to the finding that macitentan is mainly metabolised via the liver enzyme CYP3A4.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)c3c(ncnc3OCCOc2ncc(Br)cn2)NS(=O)(=O)NCCC
(2)Std. 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)
(3)Std. InChIKey: JGCMEBMXRHSZKX-UHFFFAOYSA-N