SNAP-5114   Click here for help

GtoPdb Ligand ID: 4677

Synonyms: (S)-SNAP 5114
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 1
Rotatable bonds 11
Topological polar surface area 77.46
Molecular weight 505.25
XLogP 4.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCCC(C1)C(=O)O
Isomeric SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCC[C@@H](C1)C(=O)O
InChI InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
InChI Key VDLDUZLDZBVOAS-QFIPXVFZSA-N
References
1. Borden LA, Dhar TG, Smith KE, Branchek TA, Gluchowski C, Weinshank RL. (1994)
Cloning of the human homologue of the GABA transporter GAT-3 and identification of a novel inhibitor with selectivity for this site.
Recept. Channels, 2 (3): 207-13. [PMID:7874447]