7-methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine

• ChemBase ID: 178374
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: c1(ccc2c(c1)CN(CCS2)C)OC
• Canonical SMILES: COc1ccc2c(c1)CN(C)CCS2
• InChI: InChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: BGVCEGVSQDOGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
• IUPAC Traditional name: 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine
• Synonyms: S 107; 2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine

Database IDs

• CAS Number: 927871-76-9
• PubChem SID: 164234284
• PubChem CID: 24763624

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2158899
• LogD (pH = 7.4): 0.40432256
• Log P: 1.9539781
• Molar Refractivity: 62.057 cm^3
• Polarizability: 24.054455 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1

DETAILS

Toronto Research Chemicals - T293860

It is a benzothiazepine derivative that binds the RyR1 channel and enhances the binding affinity of Calstabin-1. By preventing the depletion of Calstabin-1 from the RyR1 complex, S 107 slows muscle fatique and reduces muscle damage in exercised mice. In a

REFERENCES

• Li, A., et al.: Toxicology, 104, 1 (1995)
• Balakin, K., et al.: Drug Metab. Dispos., 32, 1111 (1995)
• Wehrens, X., et al.: Science, 304, 292 (1995)
• Bellinger, A.M., et al.: Nature Med., 15, 325 (1995)