4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

KN-2 · N 62 · KN-62 · CS-756 · KN-62 97% · KN-62,97% · KN 62 · KN-62, 99+%

Identifikatoren & physikalische Daten

CAS No.	127191-97-3
Summenformel	C38H35N5O6S2
Durchschnittliche Molmasse	721,8 g/mol
Monoisotopische Masse	721,2028762 g/mol
SMILES	CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey	RJVLFQBBRSMWHX-UHFFFAOYSA-N
PubChem CID	3838
ChEMBL	CHEMBL130321
ChEBI	CHEBI:91888
DTXSID	DTXSID70925812

Chemische & physikalische Eigenschaften

XLogP	5,6
Polarare Oberfläche (TPSA)	147
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	10
Frei drehbare Bindungen	10
Schwere Atome	51
Formalladung	0
Komplexität	1.370
Schmelzpunkt	92-94°C
Siedepunkt	964.7±75.0 °C(Predicted)
Dichte	1.388
Lagerbedingungen	-20°C
Löslichkeit	45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.93 mg/mL
pKa (Säurekonstante)	4.07±0.13(Predicted)
Aggregatzustand	solid
Farbe	white
Biologische Quelle	synthetic (organic)
InChIKey	RJVLFQBBRSMWHX-DHUJRADRSA-N
SMILES	O=S(OC1=CC=C(C[C@@H](C(N2CCN(C3=CC=CC=C3)CC2)=O)N(C)S(C4=CC=CC5=C4C=CN=C5)(=O)=O)C=C1)(C6=CC=CC7=C6C=CN=C7)=O
CAS Datenbank	127191-97-3(CAS DataBase Reference)

Sicherheit & Vorschriften

Wassergefährdungsklasse (WGK)	3
Zollcode	29339980
Sicherheitshinweise (S)	24/25
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

It is used as a potent and selective inhibitor of CaMKII. KN-62 has demonstrated potent and selective inhibition of Ca2+/calmodulin-dependent protein kinase II (CaMKII; Ki=0.9 M) which causes cells to arrest in the S phase. In HEK-293 cells expressing type III adenylyl cyclase (III-AC), 10 M of KN-62 blocked CaMKII phosphorylation of III-AC, and inhibited hormone-stimulated Ca2+ oscillations. Additionally, KN-62 is a potent non-competitive antagonist at the P2X7 receptor (IC50 = 15 nM).