N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

• ChemBase ID: 5626
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(cccc2cnccc12)S(=O)(=O)NCCNC
• Canonical SMILES: CNCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
• InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
• IUPAC Traditional name: protein kinase inhibitor H-8
• Synonyms: N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE; H-8; N-[2-(Methylamino)ethyl]-5-isoquinolinesulfonamide Dihydrochloride

Database IDs

• CAS Number: 84478-11-5
• PubChem SID: 99444468; 160969054
• PubChem CID: 3540

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.072229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8287084
• LogD (pH = 7.4): -1.3512827
• Log P: -0.10264419
• Molar Refractivity: 70.1303 cm^3
• Polarizability: 29.263464 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -2.64
• Solubility (Water): 6.14e-01 g/l

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 213-215°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

DrugBank - DB07997

Drug information: experimental

Toronto Research Chemicals - M286200

Active inhibitor of cyclic-nucleotide-dependent protein kinases.

REFERENCES

• Hidada, H., et al.: Biochemistry, 23, 5036 (1984)