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 |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00175 | 1-methoxybutane |
|
C(CCC)OC | 0.0027 |
| FDBF00244 | N-propylpropan-2-amine |
|
C(C)(C)NCCC | 0.0024 |
| FDBF04470 | 5-phenylpyrazin-2-amine |
|
c1(ccccc1)c2ncc(nc2)N | 0.0003 |
| FDBF04471 | N-isopropyl-6-phenyl-pyrazin-2-amine |
|
C(C)(C)Nc1nc(cnc1)c2ccccc2 | 0.0003 |
| FDBF04472 | N-isopropyl-5-phenyl-pyrazin-2-amine |
|
C(C)(C)Nc1ncc(nc1)c2ccccc2 | 0.0003 |
| FDBF04474 | N-ethylpyrazin-2-amine |
|
C(C)Nc1nccnc1 | 0.0003 |
