KN-93   

GtoPdb Ligand ID: 6002

Compound class: Synthetic organic
Comment: KN-93 is a selective inhibitor of Ca2+/calmodulin-dependent kinase type II (CaMKII). It was a preclinical lead compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 78.46
Molecular weight 500.15
XLogP 5.17
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OCCN(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1CN(CC=Cc1ccc(cc1)Cl)C
Isomeric SMILES OCCN(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1CN(C/C=C/c1ccc(cc1)Cl)C
InChI InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
InChI Key LLLQTDSSHZREGW-AATRIKPKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido
Database Links
CAS Registry No. 139298-40-1
ChEMBL Ligand CHEMBL155333
GtoPdb PubChem SID 178102624
PubChem CID 5312122
RCSB PDB Ligand KN9
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Tocris
KN 93
Cat. No. 1278