inhibitor E4   Click here for help

GtoPdb Ligand ID: 11227

Compound class: Synthetic organic
Comment: E4 is reported as a novel inhibitor of the neutral amino acid transporter B0AT1 (SLC6A19) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 38.33
Molecular weight 255.1
XLogP 3.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(NC(=O)COc1c(C)cc(cc1C)Cl)C
Isomeric SMILES CC(NC(=O)COc1c(C)cc(cc1C)Cl)C
InChI InChI=1S/C13H18ClNO2/c1-8(2)15-12(16)7-17-13-9(3)5-11(14)6-10(13)4/h5-6,8H,7H2,1-4H3,(H,15,16)
InChI Key GMPVHSCTBWUYRE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-chloro-2,6-dimethylphenoxy)-N-propan-2-ylacetamide
Database Links Click here for help
CAS Registry No. 851269-95-9 (source: PubChem)
GtoPdb PubChem SID 434122287
PubChem CID 2466241
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