AR291903   Click here for help

GtoPdb Ligand ID: 11280

Compound class: Synthetic organic
Comment: AR291903 is an inverse agonist of the MAS1 receptor [1]. Two additional inverse agonists are described in this report: AR244555 (EC50 201 nM) and AR305352 (EC50 135 nM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 23.55
Molecular weight 480.22
XLogP 6.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1C(=O)N1CC2(c3c1ccc(c3)C(C)(C)C)CCN(CC2)CCC(F)(F)F)F
Isomeric SMILES Fc1cccc(c1C(=O)N1CC2(c3c1ccc(c3)C(C)(C)C)CCN(CC2)CCC(F)(F)F)F
InChI InChI=1S/C26H29F5N2O/c1-24(2,3)17-7-8-21-18(15-17)25(9-12-32(13-10-25)14-11-26(29,30)31)16-33(21)23(34)22-19(27)5-4-6-20(22)28/h4-8,15H,9-14,16H2,1-3H3
InChI Key PKSMEKUMTYWBCL-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel