1H,2H,3H,4H,5H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid

• ChemBase ID: 167520
• Molecular Formular: C13H14N2O5S
• Molecular Mass: 310.32566
• Monoisotopic Mass: 310.06234256
• SMILES: c1cccc2c1c1c([nH]2)C(=O)NCCC1=O.OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)O.O=C1NCCC(=O)c2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H10N2O2.CH4O3S/c15-9-5-6-13-12(16)11-10(9)7-3-1-2-4-8(7)14-11;1-5(2,3)4/h1-4,14H,5-6H2,(H,13,16);1H3,(H,2,3,4)
• InChIKey: JQUVSIPUULTQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid
• IUPAC Traditional name: 2H,3H,4H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid
• Synonyms: 3,4-Dihydro-azepino[3,4-b]indole-1,5(2H,10H)-dione Methanesulfonate Salt; 3,4-Dihydro-2H,10H-azepino[3,4-b]indole-1,5-dione Methanesulfonate Salt

Database IDs

• PubChem SID: 162261653
• PubChem CID: 71316131

CALCULATED PROPERTIES

• Acid pKa: 9.848765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.56229746
• LogD (pH = 7.4): 0.5609613
• Log P: 0.56231457
• Molar Refractivity: 59.5402 cm^3
• Polarizability: 23.22392 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Brown Solid
• Melting Point: 260-273°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D448390

A myt1 kinase inhibitor for the treatment of cancer and proliferative diseases.

REFERENCES

• Meijer, L., et al.: Chem. Biol. 7, 15 (2000)