asapiprant   Click here for help

GtoPdb Ligand ID: 11951

Synonyms: BGE-175 | BGE175 | example II-74 [US8153793B2] | S-555739
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Asapiprant (S-555739) is a DP1 receptor antagonist that was developed for anti-inflammatory potential [2]. It has been used in an animal model of COVID-19 to indicate that targeting the PLA2G2D-PGD2/DP1 receptor pathway provides some benefit in protecting aged mice from lethal virus infection [3]. A clinical study in a select subset of human COVID-19 patients is underway (as of April 2022).
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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 9
Topological polar surface area 130.79
Molecular weight 501.16
XLogP 2.92
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)COc1cc(ccc1c1ncco1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC(C)C
Isomeric SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cc(c(cc1)c1ncco1)OCC(=O)O
InChI InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
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Molecular structure representations generated using Open Babel