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)
Bioactivity Comments
ADP-induced aggregation of platelets is an in vitro tool used as a surrogate for PGI2 receptor activation.
MRE-269 inhibits aggregation of human platelets with an IC50 of 200nM [1].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
IP receptor Hs Agonist Full agonist 7.7 pKi - 2,4
pKi 7.7 (Ki 2x10-8 M) [2,4]
IP receptor Rn Agonist Full agonist 6.7 pKi - 4
pKi 6.7 (Ki 2.2x10-7 M) [4]
EP4 receptor Hs Agonist Agonist 5.3 pKi - 4
pKi 5.3 (Ki 4.9x10-6 M) [4]
EP2 receptor Hs Agonist Agonist 5.2 pKi - 4
pKi 5.2 (Ki 5.8x10-6 M) [4]