xamoterol   Click here for help

GtoPdb Ligand ID: 538

Synonyms: ICI-118587
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 103.29
Molecular weight 339.18
XLogP -0.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1
Isomeric SMILES OC(COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1
InChI InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
InChI Key DXPOSRCHIDYWHW-UHFFFAOYSA-N
References
1. Isogaya M, Sugimoto Y, Tanimura R, Tanaka R, Kikkawa H, Nagao T, Kurose H. (1999)
Binding pockets of the beta(1)- and beta(2)-adrenergic receptors for subtype-selective agonists.
Mol Pharmacol, 56 (5): 875-85. [PMID:10531390]