IUPAC name
2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-methanesulfonylacetamide
SMILES
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
Compound class
Antihypertensive Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors;
Therapeutic area
Selexipag is indicated for the treatment of pulmonary arterial hypertension (PAH) to delay disease progression and reduce risk of hospitalization.
Common name
Selexipag
IUPAC name
2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-methanesulfonylacetamide
SMILES
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
INCHI
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
FORMULA
C26H32N4O4S
Common name
Selexipag
IUPAC name
2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-methanesulfonylacetamide
Molecular weight
496.622
clogP
3.740
clogS
-7.084
HBond Acceptor
7
HBond Donor
1
Total Polar Surface Area
101.49
Number of Rings
3
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00168 | methoxyethane |
|
CCOC | 0.0254 |
| FDBF00208 | propan-2-amine |
|
CC(N)C | 0.0210 |
| FDBF04466 | 2-phenylpyrazine |
|
c1(ccccc1)c2nccnc2 | 0.0003 |
| FDBF04467 | N-methylpyrazin-2-amine |
|
CNc1nccnc1 | 0.0003 |
| FDBF04469 | 6-phenylpyrazin-2-amine |
|
c1(ccccc1)c2nc(cnc2)N | 0.0003 |
| FDBF04475 | N-methyl-6-phenyl-pyrazin-2-amine |
|
CNc1nc(cnc1)c2ccccc2 | 0.0003 |
| FDBF04477 | N-ethyl-N-isopropyl-pyrazin-2-amine |
|
C(C)(C)N(CC)c1nccnc1 | 0.0003 |
| FDBF04478 | N-isopropyl-N-methyl-6-phenyl-pyrazin-2-amine |
|
C(C)(C)N(C)c1nc(cnc1)c2ccccc2 | 0.0003 |
| FDBF04481 | N-ethyl-6-phenyl-pyrazin-2-amine |
|
C(C)Nc1nc(cnc1)c2ccccc2 | 0.0003 |
