L742791   Click here for help

GtoPdb Ligand ID: 3467

Synonyms: compound 3 [PMID:9873496] [1] | L 742791 | L-742,791
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 116.27
Molecular weight 568.05
XLogP 4.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)O)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)I
Isomeric SMILES O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)I
InChI InChI=1S/C23H25IN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
InChI Key ZNTDIRUBXSTBGJ-NRFANRHFSA-N
References
1. Weber AE, Ok HO, Alvaro RF, Candelore MR, Cascieri MA, Chiu SH, Deng L, Forrest MJ, Hom GJ, Hutchins JE et al.. (1998)
3-Pyridyloxypropanolamine agonists of the beta 3 adrenergic receptor with improved pharmacokinetic properties.
Bioorg. Med. Chem. Lett., 8 (16): 2111-6. [PMID:9873496]