IUPAC name
{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine
SMILES
CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
Compound class
Antihypertensive Agents; Vasodilator Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; Endothelin A Receptor Antagonists; Endothelin B Receptor Antagonists;
Therapeutic area
Macitentan is indicated for patients with pulmonary arterial hypertension.
Common name
MACITENTAN
IUPAC name
{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine
SMILES
CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
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)
FORMULA
C19H20Br2N6O4S
Common name
MACITENTAN
IUPAC name
{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine
Molecular weight
588.273
clogP
2.598
clogS
-7.816
HBond Acceptor
8
HBond Donor
2
Total Polar Surface Area
128.22
Number of Rings
3
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00879 | bromobenzene |
|
Brc1ccccc1 | 0.0045 |
| FDBF03822 | 5-bromo-5H-pyrimidin-2-one |
|
O=C1N=CC(C=N1)Br | 0.0003 |
| FDBF03823 | 5-bromo-2-methoxy-pyrimidine |
|
O(c1ncc(cn1)Br)C | 0.0003 |
| FDBF03824 | 4-ethoxypyrimidine |
|
n1ccc(nc1)OCC | 0.0010 |
| FDBF03825 | 5-bromo-2-ethoxy-pyrimidine |
|
O(CC)c1ncc(cn1)Br | 0.0003 |
| FDBF03826 | 5-bromopyrimidine |
|
Brc1cncnc1 | 0.0003 |
