compound 5k [PMID: 23528296]   Click here for help

GtoPdb Ligand ID: 8801

Compound class: Synthetic organic
Comment: Compound 5k is one of the most potent compounds reported in a series designed to identify fatty acid transport protein 1 (SLC27A1) inhibitors [1]. Compound 5k also has favourable pharmacokinetic properties.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 89.6
Molecular weight 375.15
XLogP 1.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(nc1)N1CCN(CC1)CC(=O)Nc1nc2c(s1)CCCC2
Isomeric SMILES Fc1ccc(nc1)N1CCN(CC1)CC(=O)Nc1nc2c(s1)CCCC2
InChI InChI=1S/C18H22FN5OS/c19-13-5-6-16(20-11-13)24-9-7-23(8-10-24)12-17(25)22-18-21-14-3-1-2-4-15(14)26-18/h5-6,11H,1-4,7-10,12H2,(H,21,22,25)
InChI Key ORQHHLPTMSGMQT-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel