dobutamine   Click here for help

GtoPdb Ligand ID: 535

Synonyms: dobutamine hydrochloride | Dobutrex® | Inotrex®
Approved drug
dobutamine is an approved drug (FDA (1978))
Compound class: Synthetic organic
Comment: Dobutamine is a β-adrenergic receptor agonist.
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View more information in the IUPHAR Pharmacology Education Project: dobutamine

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 72.72
Molecular weight 301.17
XLogP 3.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
Isomeric SMILES CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChI Key JRWZLRBJNMZMFE-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]