MRE-269   Click here for help

GtoPdb Ligand ID: 5852

Synonyms: ACT 333679 | ACT-333679 | MRE 269
Compound class: Synthetic organic
Comment: MRE-269 is the active metabolite of the approved drug selexipag. MRE-269 behaves as a partial agonist in cAMP assays [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 75.55
Molecular weight 419.22
XLogP 5.3
No. Lipinski's rules broken 2
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Canonical SMILES OC(=O)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C
Isomeric SMILES OC(=O)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C
InChI InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
Classification Click here for help
Compound class Synthetic organic
Prodrug selexipag
IUPAC Name Click here for help
2-[4-[[5,6-di(phenyl)pyrazin-2-yl]-propan-2-ylamino]butoxy]acetic acid
Synonyms Click here for help
ACT 333679 | ACT-333679 | MRE 269
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRE-269
Other databases
CAS Registry No. 475085-57-5 (source: SciFinder)
ChEMBL Ligand CHEMBL239226
GtoPdb PubChem SID 178102476
PubChem CID 9931891
Search Google for chemical match using the InChIKey OJQMKCBWYCWFPU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OJQMKCBWYCWFPU
UniChem Compound Search for chemical match using the InChIKey OJQMKCBWYCWFPU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OJQMKCBWYCWFPU-UHFFFAOYSA-N