mirabegron   Click here for help

GtoPdb Ligand ID: 7445

Synonyms: Betmiga® | Myrbetriq® | YM-178
Approved drug PDB Ligand
mirabegron is an approved drug (FDA and EMA (2012))
Compound class: Synthetic organic
Comment: Mirabegron is a β3-adrenoceptor agonist muscle relaxant. It has been reported to exert effects on cellular metabolism in adipocytes. This latter action is β3-adrenoceptor-dependent, and improves glucose handling in vivo [5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 128.51
Molecular weight 396.16
XLogP 1.66
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNCC(c1ccccc1)O
Isomeric SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
InChI InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
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Molecular structure representations generated using Open Babel