tertatolol   Click here for help

GtoPdb Ligand ID: 571

Synonyms: S-2395
Compound class: Synthetic organic
Comment: The INN-assigned compound tertatolol is a racemic mixture of two enantiomers. The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 66.79
Molecular weight 295.16
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc2c1SCCC2)CNC(C)(C)C
Isomeric SMILES OC(COc1cccc2c1SCCC2)CNC(C)(C)C
InChI InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChI Key HTWFXPCUFWKXOP-UHFFFAOYSA-N
References
1. Popp BD, Hutchinson DS, Evans BA, Summers RJ. (2004)
Stereoselectivity for interactions of agonists and antagonists at mouse, rat and human beta3-adrenoceptors.
Eur. J. Pharmacol., 484 (2-3): 323-31. [PMID:14744619]