SKF89976A   Click here for help

GtoPdb Ligand ID: 4705

Synonyms: SKF 89976A | SKF-89976A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 40.54
Molecular weight 335.19
XLogP 4.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCCN(C1)CCC=C(c1ccccc1)c1ccccc1
Isomeric SMILES OC(=O)C1CCCN(C1)CC/C=C(\c1ccccc1)/c1ccccc1
InChI InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)
InChI Key TXQKSMSLZVKQBI-UHFFFAOYSA-N
References
1. Dhar TGM, Nakanishi H, Borden LA, Gluchowski C. (1996)
On the bioactive conformation of the GABA uptake inhibitor SK&F 89976-A.
Bioorg Med Chem Lett, 6 (13): 1535 -1540.