amibegron   Click here for help

GtoPdb Ligand ID: 568

Synonyms: SR 58611 | SR-58,611A | SR-58611A | SR58611A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 67.79
Molecular weight 403.16
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)COc1ccc2c(c1)CC(CC2)NCC(c1cccc(c1)Cl)O
Isomeric SMILES CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)NC[C@@H](c1cccc(c1)Cl)O
InChI InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1
InChI Key RDJQCOBTKKAQAH-FPOVZHCZSA-N
References
1. Blin N, Camoin L, Maigret B, Strosberg AD. (1993)
Structural and conformational features determining selective signal transduction in the beta 3-adrenergic receptor.
Mol. Pharmacol., 44 (6): 1094-104. [PMID:7903415]