CAS 127191-97-3|1-(N,O-bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenyl-piperazine|4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sul...

General Information

Structure

Molecular Formula

C₃₈H₃₅N₅O₆S₂

Molecular Mass

721.8444

Exact Mass

721.20287587

Charge

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

Canonic Smiles

O=C(C(N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1

Isomeric Smiles

CN(C(Cc1ccc(OS(=O)(=O)c2c3ccncc3ccc2)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2

Calculated Properties

JChem

Acid pKa

16.539968

H Acceptors

H Donor

LogD (pH = 5.5)

4.8599906

LogD (pH = 7.4)

4.868675

Log P

4.8687863

Molar Refractivity

194.84

Polarizability

78.760445

Polar Surface Area

130.08

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(N,O-bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenyl-piperazineKN-621-(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,

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

127191-97-3

PubChem SID

162092378

PubChem CID

3838

Registration numbers

Properties

Product Information

Certificate of Analysis

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Purity

98%

Safety Information

Storage Condition

0°C, Protect from light

-20°C Freezer

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Physical Property

Chloroform

Methanol

Yellow Solid

65-67°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02158944

Purity: 98%
Potently and specifically inhibits Ca²+ /calmodulin kinase II.

TRC

K650000

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

Molecule Details

References

PubChem Literature

From Data Sources

• Tokumitsu, H., et.al., J. Biol. Chem. , 265 : 4315, (1990).

• Baraldi, P.G., et al.: J. Med. Chem., 46, 1318 (2003)

• Tokumitsu, H., et al.: Journal of Biological Chem., 205, 8, 4315 (1990)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC Traditional name

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

IUPAC name

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

Registration numbers

CAS Number

PubChem SID

PubChem CID

Molecule Details

Purity: 98%
Potently and specifically inhibits Ca²+ /calmodulin kinase II.

TRC

K650000

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

References

PubChem Literature

From Data Sources

• Tokumitsu, H., et.al., J. Biol. Chem. , 265 : 4315, (1990).

• Baraldi, P.G., et al.: J. Med. Chem., 46, 1318 (2003)

• Tokumitsu, H., et al.: Journal of Biological Chem., 205, 8, 4315 (1990)

Bioactivity

PubChem BioAssay

Properties

Product Information

Certificate of Analysis

Download link

Purity

98%

Safety Information

Storage Condition

0°C, Protect from light

-20°C Freezer

Download link

Physical Property

Chloroform

Methanol

Yellow Solid

65-67°C

Molecule

ID:105160