KN62   Click here for help

GtoPdb Ligand ID: 4235

Synonyms: KN 62 | KN-62 | KN62 (S isomer)
Compound class: Synthetic organic
Comment: KN-62 is a selective, cell permeable inhibitor of Ca2+/calmodulin-dependent kinase type II (CaMKII) [4] and also acts as a non-competitive antagonist of the purinergic receptor P2RX7 [1]. For details of a non-isomeric form of this compound used in kinase screens please see our ligand entry KN-62.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 146.84
Molecular weight 721.2
XLogP 4.48
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C(N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
Isomeric SMILES O=C([C@@H](N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(2S)-2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
Synonyms Click here for help
KN 62 | KN-62 | KN62 (S isomer)
Database Links Click here for help
CAS Registry No. 127191-97-3 (source: Scifinder)
ChEMBL Ligand CHEMBL28324
GtoPdb PubChem SID 178101052
PubChem CID 5312126
Search Google for chemical match using the InChIKey RJVLFQBBRSMWHX-DHUJRADRSA-N
Search Google for chemicals with the same backbone RJVLFQBBRSMWHX
UniChem Compound Search for chemical match using the InChIKey RJVLFQBBRSMWHX-DHUJRADRSA-N
UniChem Connectivity Search for chemical match using the InChIKey RJVLFQBBRSMWHX-DHUJRADRSA-N
Wikipedia KN-62

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KN-62 (links to external site)
Cat. No. 1277