Macitentan
CAS Number: 441798-33-0
Molecular Mass: 588.3 g/mol
Formula: C19H20Br2N6O4S
Smiles: CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Synonymes:
Macitentan, 441798-33-0, Opsumit, ACT-064992, Actelion-1, ACT 064992, ACT064992, macitentanum, Z9K9Y9WMVL, CHEBI:76607, DTXSID50196063, OPSYNVI COMPONENT MACITENTAN, {[5-(4-BROMOPHENYL)-6-{2-[(5-BROMOPYRIMIDIN-2-YL)OXY]ETHOXY}PYRIMIDIN-4-YL]SULFAMOYL}(PROPYL)AMINE, n-(5-(4-bromophenyl)-6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)pyrimidin-4-yl)-n'-propylaminosulfonamide, N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMOPYRIMIDIN-2-YL)OXI)ETHOXY)PYRIMIDIN-4-YL)-N'-PROPYLSULFURIC DIAMIDE, N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfamide, N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide, ((5-(4-bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)sulfamoyl)(propyl)amine, N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfuric diamide, RefChem:58979, C02KX04, DTXCID60118554, N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide, N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N'-propylsulfamide, MFCD17167076, 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine, C19H20Br2N6O4S, Macitentan [INN], Macitentan [USAN:INN], UNII-Z9K9Y9WMVL, Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-, N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide, ACT 064992, Macitentan, Opsumit, Propylsulfamic acid N-[5-(4-bromophenyl)-6-[2-[(5-bromopyrimidin-2-yl)oxy]ethoxy]pyrimidin-4-yl]amide, Opsumit (TN), Macitentan (Standard), MACITENTAN [MI], MACITENTAN [JAN], Macitentan (JAN/USAN), MACITENTAN [USAN], MACITENTAN [VANDF], A1D5I, MACITENTAN [WHO-DD], MLS006011174, GTPL7352, Macitentan - Bio-X trade mark, orb1305317, SCHEMBL1445625, CHEMBL2103873, MACITENTAN [ORANGE BOOK], SCHEMBL29378853, EX-A544, JGCMEBMXRHSZKX-UHFFFAOYSA-N, GLXC-90056, HMS3653N06, HMS3747E09, HMS5086O05, cas:441798-33-0, Macitentan, IAC42805, BDBM50395626, EBC-27358, HY-14184R, s8051, AKOS024463406, CCG-270155, CS-0686, DB08932, FM65071, SB14841, Macitentan (Actelion-1,ACT-064992), NCGC00346456-01, NCGC00346456-05, AC-30102, AS-74590, BM162771, HY-14184, N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'- propylsulfamide, SMR004702943, Macitentan (Actelion-1,ACT-064992)?, DB-070519, NS00072551, SW219473-1, ACT 064992, ACT-064992, D10135, Opsynvi (combination of macitentan + tadalafil), EN300-7404089, Q6724151, BRD-K48812570-001-02-3, BRD-K48812570-001-03-1, 5-(p-Bromophenyl)-6-[2-(5-bromo-2-pyrimidinyloxy)ethoxy]-4-(propylaminosulfonylamino)pyrimidine, N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)-oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide, Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Ethanol | 273.15 | - | 0.66 | [135] |
| Ethanol | 278.15 | - | 0.902 | [135] |
| Ethanol | 283.15 | - | 1.192 | [135] |
| Ethanol | 288.15 | - | 1.53 | [135] |
| Ethanol | 293.15 | - | 1.896 | [135] |
| Ethanol | 298.15 | - | 2.348 | [135] |
| Ethanol | 303.15 | - | 2.923 | [135] |
| Ethanol | 308.15 | - | 3.62 | [135] |
| Ethanol | 313.15 | - | 4.518 | [135] |
| Ethyl acetate | 273.15 | - | 20.97 | [135] |
| Ethyl acetate | 278.15 | - | 25.02 | [135] |
| Ethyl acetate | 283.15 | - | 29.56 | [135] |
| Ethyl acetate | 288.15 | - | 35.15 | [135] |
| Ethyl acetate | 293.15 | - | 41.2 | [135] |
| Ethyl acetate | 298.15 | - | 47.73 | [135] |
| Ethyl acetate | 303.15 | - | 55.16 | [135] |
| Ethyl acetate | 308.15 | - | 63.71 | [135] |
| Ethyl acetate | 313.15 | - | 72.41 | [135] |
| Isopropanol | 273.15 | - | 0.369 | [135] |
| Isopropanol | 278.15 | - | 0.461 | [135] |
| Isopropanol | 283.15 | - | 0.583 | [135] |
| Isopropanol | 288.15 | - | 0.712 | [135] |
| Isopropanol | 293.15 | - | 0.8768 | [135] |
| Isopropanol | 298.15 | - | 1.078 | [135] |
| Isopropanol | 303.15 | - | 1.308 | [135] |
| Isopropanol | 308.15 | - | 1.559 | [135] |
| Isopropanol | 313.15 | - | 1.85 | [135] |
| Methanol | 273.15 | - | 1.13 | [135] |
| Methanol | 278.15 | - | 1.612 | [135] |
| Methanol | 283.15 | - | 2.131 | [135] |
| Methanol | 288.15 | - | 2.718 | [135] |
| Methanol | 293.15 | - | 3.37 | [135] |
| Methanol | 298.15 | - | 4.101 | [135] |
| Methanol | 303.15 | - | 5.139 | [135] |
| Methanol | 308.15 | - | 6.607 | [135] |
| Methanol | 313.15 | - | 8.54 | [135] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 4487.4645 |
| PMI2 | 11423.5665 |
| PMI3 | 15060.3621 |
| NPR1 | 0.2980 |
| NPR2 | 0.7585 |
| RadiusOfGyration | 5.1307 |
| InertialShapeFactor | 0.0002 |
| Eccentricity | 0.9546 |
| Asphericity | 0.3610 |
| SpherocityIndex | 0.1697 |
| PBF | 0.9092 |