AR234958   Click here for help

GtoPdb Ligand ID: 11279

Compound class: Synthetic organic
Comment: AR234958 is a small molecule AT2R agonist [1]. AR234960 (EC50 239 nM) is another selective agonist from this report.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 104.61
Molecular weight 572.19
XLogP 4.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1S(=O)(=O)N1CC(C(C1)c1cccc(c1)F)CN1CCN(CC1)c1ccc(cc1)F)[N+](=O)[O-]
Isomeric SMILES COc1cc(ccc1S(=O)(=O)N1CC(C(C1)c1cccc(c1)F)CN1CCN(CC1)c1ccc(cc1)F)[N+](=O)[O-]
InChI InChI=1S/C28H30F2N4O5S/c1-39-27-16-25(34(35)36)9-10-28(27)40(37,38)33-18-21(26(19-33)20-3-2-4-23(30)15-20)17-31-11-13-32(14-12-31)24-7-5-22(29)6-8-24/h2-10,15-16,21,26H,11-14,17-19H2,1H3
InChI Key YSSZKXGYBVLEJP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-fluorophenyl)-4-{[4-(3-fluorophenyl)-1-(2-methoxy-4-nitrobenzenesulfonyl)pyrrolidin-3-yl]methyl}piperazine
Database Links Click here for help
GtoPdb PubChem SID 434321714
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