SB251023   Click here for help

GtoPdb Ligand ID: 3468

Synonyms: SB-251023
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 118.06
Molecular weight 511.21
XLogP 4.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)O)CNC1(CCCC1)Cc1ccc(cc1)OCP(=O)(c1ccccc1)O
Isomeric SMILES O[C@H](COc1ccc(cc1)O)CNC1(CCCC1)Cc1ccc(cc1)OCP(=O)(c1ccccc1)O
InChI InChI=1S/C28H34NO6P/c30-23-10-14-25(15-11-23)34-20-24(31)19-29-28(16-4-5-17-28)18-22-8-12-26(13-9-22)35-21-36(32,33)27-6-2-1-3-7-27/h1-3,6-15,24,29-31H,4-5,16-21H2,(H,32,33)/t24-/m0/s1
InChI Key MKEFUSOCGOBQMJ-DEOSSOPVSA-N
References
1. Hutchinson DS, Bengtsson T, Evans BA, Summers RJ. (2002)
Mouse beta 3a- and beta 3b-adrenoceptors expressed in Chinese hamster ovary cells display identical pharmacology but utilize distinct signalling pathways.
Br. J. Pharmacol., 135 (8): 1903-14. [PMID:11959793]