taprenepag   Click here for help

GtoPdb Ligand ID: 5816

Synonyms: CP 544326 | CP-544326 | PF 04217329 | PF-04217329
PDB Ligand
Compound class: Synthetic organic
Comment: Taprenepag is a prostanoid EP2 receptor agonist in clinical development for ocular hypertension/glaucoma [1]. Chemically PF-04217329 is the pro-drug taprenepag isopropyl (PubChem CID 23729077), the active acid metabolite of which is CP-544326, as depicted here.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 122.48
Molecular weight 478.13
XLogP 2.72
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
Isomeric SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
InChI InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
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Molecular structure representations generated using Open Babel