prenalterol   Click here for help

GtoPdb Ligand ID: 537

Synonyms: CGP 7760B
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 61.72
Molecular weight 225.14
XLogP 1.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)O)CNC(C)C
Isomeric SMILES O[C@H](COc1ccc(cc1)O)CNC(C)C
InChI InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1
InChI Key ADUKCCWBEDSMEB-NSHDSACASA-N
References
1. Bristow MR, Hershberger RE, Port JD, Minobe W, Rasmussen R. (1989)
Beta 1- and beta 2-adrenergic receptor-mediated adenylate cyclase stimulation in nonfailing and failing human ventricular myocardium.
Mol Pharmacol, 35 (3): 295-303. [PMID:2564629]
2. 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]