EMPA   Click here for help

GtoPdb Ligand ID: 4037

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 101.08
Molecular weight 454.17
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cn1)N(S(=O)(=O)c1ccccc1C)CC(=O)N(Cc1cccnc1)CC
Isomeric SMILES COc1ccc(cn1)N(S(=O)(=O)c1ccccc1C)CC(=O)N(Cc1cccnc1)CC
InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
InChI Key KJPHTXTWFHVJIG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
Database Links Click here for help
CAS Registry No. 680590-49-2 (source: Scifinder)
ChEMBL Ligand CHEMBL2385132
GtoPdb PubChem SID 135650708
PubChem CID 9981404
RCSB PDB Ligand 7MA
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Wikipedia EMPA_(drug)

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Tocris
EMPA
Cat. No. 4558