3-(4-benzylcyclohexyl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one

• ChemBase ID: 172031
• Molecular Formular: C26H33NO2S
• Molecular Mass: 423.61072
• Monoisotopic Mass: 423.2232003
• SMILES: C1(CCC(CC1)CCC(=O)N1Cc2c(SCC1)ccc(c2)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CN(CCS2)C(=O)CCC1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H33NO2S/c1-29-24-12-13-25-23(18-24)19-27(15-16-30-25)26(28)14-11-20-7-9-22(10-8-20)17-21-5-3-2-4-6-21/h2-6,12-13,18,20,22H,7-11,14-17,19H2,1H3
• InChIKey: WERARKTYJZLEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylcyclohexyl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(4-benzylcyclohexyl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
• Synonyms: 1-(2,3-Dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)cyclohexyl]-1-propanone; JTV-519; K201

Database IDs

• CAS Number: 1026399-42-7
• PubChem SID: 164227941
• PubChem CID: 11258777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.792935
• LogD (pH = 7.4): 5.7929363
• Log P: 5.7929363
• Molar Refractivity: 125.9511 cm^3
• Polarizability: 49.11363 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - K000400

K201 is a benzothiazepine derivative that has been shown to possess anti-arrhythmic and cardioprotective properties. Recent studies suggest that suppression of spontaneous Ca2+ release and the activity of RyR2 contributes, at least in part, to the anti-ar

REFERENCES

• Hunt, D.J. et al.: Biochem. J., 404, 431 (2007)
• Toisher, K. et al.: Basic Res. Cardiol., 105, 279 (2007)