selexipag   Click here for help

GtoPdb Ligand ID: 7552

Synonyms: ACT-293987 | NS-304 | Uptravi®
Approved drug
selexipag is an approved drug (FDA (2015), EMA (2016))
Compound class: Synthetic organic
Comment: Selexipag represents a first-in-class selective, long-acting, oral prostacyclin IP receptor agonist. This compound is a prodrug, with the active molecule being MRE-269.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 109.87
Molecular weight 496.21
XLogP 4.69
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C
Isomeric SMILES O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C
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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2015), EMA (2016))
Is prodrug? Yes
Active form MRE-269
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9231 selexipag
Synonyms Click here for help
ACT-293987 | NS-304 | Uptravi®
Database Links Click here for help
Specialist databases
GPCRdb Ligand selexipag
Other databases
CAS Registry No. 475086-01-2
ChEMBL Ligand CHEMBL238804
DrugCentral Ligand 5077
GtoPdb PubChem SID 223365888
PubChem CID 9913767
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UniChem Compound Search for chemical match using the InChIKey QXWZQTURMXZVHJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QXWZQTURMXZVHJ-UHFFFAOYSA-N
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Selexipag (links to external site)
Cat. No. 3351