L 755507   Click here for help

GtoPdb Ligand ID: 3931

Synonyms: L-755,507 | L755507
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 19
Topological polar surface area 157.4
Molecular weight 584.27
XLogP 4.42
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNCC(COc1ccc(cc1)O)O
Isomeric SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O
InChI InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
InChI Key NYYJKMXNVNFOFQ-MHZLTWQESA-N
References
1. Baker JG. (2010)
The selectivity of beta-adrenoceptor agonists at human beta1-, beta2- and beta3-adrenoceptors.
Br. J. Pharmacol., 160 (5): 1048-61. [PMID:20590599]