N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride

• ChemBase ID: 105122
• Molecular Formular: C20H22BrCl2N3O2S
• Molecular Mass: 519.28258
• Monoisotopic Mass: 516.99931532
• SMILES: Cl.Cl.Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H
• InChIKey: GELOGQJVGPIKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride; N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride
• IUPAC Traditional name: N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride; N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride
• Synonyms: H-89; N-(2-(p-BROMOCINNAMYL-AMINO)ETHYL)-5-ISO-QUINOLINESULFONAMIDE DIHYDROCHLORIDE; H 89 2HCl

Database IDs

• CAS Number: 130964-39-5; 127243-85-0
• PubChem SID: 162093313
• PubChem CID: 5702541

CALCULATED PROPERTIES

• Acid pKa: 10.041068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7977911
• LogD (pH = 7.4): 2.5343072
• Log P: 3.2284625
• Molar Refractivity: 112.6843 cm^3
• Polarizability: 45.041603 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Pharmacology Properties

• Target: S6 Kinase

Product Information

• Purity: 99%
• Salt Data: 2HCl

DETAILS

MP Biomedicals - 02158878

Dihydrochloride
Purity: 99%
Specific and potent inhibitor of PKA.

REFERENCES

• Nishizuka, Y., Science , 233 : 305, (1986).