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
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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
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GAT3 N/A Inhibitor Inhibition 5.2 pIC50 - 1
pIC50 5.2 (IC50 6.6x10-6 M) [1]
GAT2 Rn Inhibitor Inhibition 4.7 pIC50 - 1
pIC50 4.7 (IC50 2x10-5 M) [1]
Ligand mentioned in the following text fields