5-Isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester

Base Information

• Chemical Name: 5-Isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester
• CAS No.: 127191-97-3
• Molecular Formula: C38H35N5O6S2
• Molecular Weight: 721.858
• Hs Code.: 29339980
• DSSTox Substance ID: DTXSID70925812
• Nikkaji Number: J350.611H
• Wikidata: Q27163685
• ChEMBL ID: CHEMBL130321
• Mol file: 127191-97-3.mol

Synonyms:CHEMBL130321;[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate;5-isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester;BiomolKI_000040;BiomolKI2_000048;BMK1-E4;BSPBio_001181;KBioGR_000521;KBioSS_000521;SCHEMBL1982403;CHEBI:91888;KBio2_000521;KBio2_003089;KBio2_005657;KBio3_000941;KBio3_000942;BRD7136;DTXSID70925812;Bio2_000421;Bio2_000901;HMS1362K03;HMS1792K03;HMS1990K03;HMS3372C10;HMS3403K03;HMS3653I22;HMS3673M13;5-Isoquinolinesulfonic acid, 4-(2-((5-isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl ester, (S)-;BRD-7136;BDBM50135426;CCG-100644;IDI1_002176;NCGC00163381-01;NCGC00163381-02;NCGC00163381-03;NCGC00163381-04;LS-15403;LS-172673;FT-0670684;BRD-A81177136-001-04-4;Q27163685;4-{2-[(Isoquinoline-5-sulfonyl)(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl}phenyl isoquinoline-5-sulfonate;Isoquinoline-5-sulfonic acid 4-[2-[(isoquinoline-5-sulfonyl)-methyl-amino]-3-oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-phenyl ester;N-Methyl-N-[2-[4-(isoquinolin-5-ylsulfonyloxy)phenyl]-1-(4-phenylpiperazin-1-ylcarbonyl)ethyl]isoquinoline-5-sulfonamide

Chemical Property of 5-Isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester

Chemical Property:

• Appearance/Colour: Yellow solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 92-94 °C
• Refractive Index: 1.685
• Boiling Point: 964.731 °C at 760 mmHg
• PKA: 4.07±0.13(Predicted)
• Flash Point: 537.25 °C
• PSA: 146.84000
• Density: 1.388 g/cm³
• LogP: 7.29580
• Storage Temp.: −20°C
• Solubility.: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.93 mg/m
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 721.20287620
• Heavy Atom Count: 51
• Complexity: 1370

Purity/Quality:

98%,99%, ^*data from raw suppliers

KN-62 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
• Uses: A specific inhibitor of Ca2+/Calmodulin-dependent protein kinase II selectively inhibits rat brain Ca2+/cadmodulin-dependent protein kinase II, 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).