denopamine   

GtoPdb Ligand ID: 534

Synonyms: TA 064 | TA-064
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 70.95
Molecular weight 317.16
XLogP 1.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(CCNCC(c2ccc(cc2)O)O)ccc1OC
Isomeric SMILES COc1cc(CCNC[C@@H](c2ccc(cc2)O)O)ccc1OC
InChI InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChI Key VHSBBVZJABQOSG-INIZCTEOSA-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]
2. Suzuki T, Nantel F, Bonin H, Valiquette M, Bouvier M. (1993)
Cellular characterization of the pharmacological selectivity and tachyphylactic properties of denopamine for the human beta adrenergic receptors.
J. Pharmacol. Exp. Ther., 267 (2): 785-90. [PMID:7902433]