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

• ChemBase ID: 105160
• Molecular Formular: C38H35N5O6S2
• Molecular Mass: 721.8444
• Monoisotopic Mass: 721.20287587
• SMILES: CN(C(Cc1ccc(OS(=O)(=O)c2c3ccncc3ccc2)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: O=C(C(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
• InChIKey: RJVLFQBBRSMWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• IUPAC Traditional name: 4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• Synonyms: 1-(N,O-bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenyl-piperazine; KN-62; 1-(N,O-Bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenylpiperazine, (S)-5-Isoquinolinesulfonic Acid 4-(2-[(5-Isoquinolinylsulfonyl)methylamino]- 3-oxo-3-[4-phenyl-1-piperazinyl]propyl)phenyl Ester,

Database IDs

• CAS Number: 127191-97-3
• PubChem SID: 162092378
• PubChem CID: 3838

CALCULATED PROPERTIES

• Acid pKa: 16.539968
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.8599906
• LogD (pH = 7.4): 4.868675
• Log P: 4.8687863
• Molar Refractivity: 194.84 cm^3
• Polarizability: 78.760445 Å^3
• Polar Surface Area: 130.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 65-67°C

Safety Information

• Storage Condition: 0°C, Protect from light; -20°C Freezer

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158944

Purity: 98%
Potently and specifically inhibits Ca^2+ /calmodulin kinase II.

Toronto Research Chemicals - K650000

A specific inhibitor of Ca2+/Calmodulin-dependent protein kinase II.

REFERENCES

• Tokumitsu, H., et.al., J. Biol. Chem. , 265 : 4315, (1990).
• Tokumitsu, H., et al.: Journal of Biological Chem., 205, 8, 4315 (1990)
• Baraldi, P.G., et al.: J. Med. Chem., 46, 1318 (2003)