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

• ChemBase ID: 131274
• Molecular Formular: C38H35N5O6S2
• Molecular Mass: 721.8444
• Monoisotopic Mass: 721.20287587
• SMILES: CN([C@@H](Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2
• Canonical 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
• InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127191-97-3
• MDL Number: MFCD00083180
• PubChem SID: 162225552; 24895961
• PubChem CID: 5312126

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: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble0.93 mg/mL; chloroform: soluble20 mg/mL; DMSO: soluble12 mg/mL; methanol: soluble10 mg/mL
• Apperance: yellow powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... P2RX7(5027)

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - I2142

Biochem/physiol Actions
Selectively inhibits rat brain Ca2+/calmodulin-dependent protein kinase II.