L748328   Click here for help

GtoPdb Ligand ID: 3463

Synonyms: L-748,328 | L-748328
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 4
Rotatable bonds 12
Topological polar surface area 164.58
Molecular weight 505.13
XLogP 1.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc(c1)S(=O)(=O)N)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
Isomeric SMILES O[C@H](COc1cccc(c1)S(=O)(=O)N)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI InChI=1S/C23H27N3O6S2/c24-33(28,29)23-8-4-5-21(15-23)32-17-20(27)16-25-14-13-18-9-11-19(12-10-18)26-34(30,31)22-6-2-1-3-7-22/h1-12,15,20,25-27H,13-14,16-17H2,(H2,24,28,29)/t20-/m0/s1
InChI Key CVPJSQZQNBKALR-FQEVSTJZSA-N
References
1. Candelore MR, Deng L, Tota L, Guan XM, Amend A, Liu Y, Newbold R, Cascieri MA, Weber AE. (1999)
Potent and selective human beta(3)-adrenergic receptor antagonists.
J. Pharmacol. Exp. Ther., 290 (2): 649-55. [PMID:10411574]