sodium 7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]heptanoate

• ChemBase ID: 72679
• Molecular Formular: C21H24ClN2NaO4S
• Molecular Mass: 458.93403
• Monoisotopic Mass: 458.10430022
• SMILES: c12c(C(c3c(S(=O)(=O)N1C)cc(cc3)Cl)NCCCCCCC(=O)O[Na])cccc2
• Canonical SMILES: [Na]OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
• InChI: InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1
• InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]heptanoate
• IUPAC Traditional name: sodium 7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]heptanoate
• Synonyms: Stablon; Coaxil; Tatinol; Tianeptine sodium salt

Database IDs

• CAS Number: 30123-17-2
• PubChem SID: 162037600
• PubChem CID: 23663953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.609696
• LogD (pH = 7.4): 3.391844
• Log P: 4.1735
• Molar Refractivity: 112.4789 cm^3
• Polarizability: 46.861385 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: 5-HT receptor

Product Information

• Salt Data: Sodium Salt

DETAILS

Selleck Chemicals - S1436

Research Area: Neurological Disease
Biological Activity:
Tianeptine (INN) (Stablon, Coaxil, Tatinol) is a selective serotonin reuptake enhancer (SSRE) drug used for treating major depressive episodes (mild, moderate, or severe). Unlike conventional tricyclic antidepressants, tianeptine enhances the reuptake of serotonin instead of inhibiting it, opposite to the action of SSRIs. Moreover, it enhances the extracellular concentration of dopamine in the nucleus accumbens and modulates the D2 and D3 dopamine receptors. There is also action on the NMDA and AMPA receptors. [1]References on Tianeptine sodium[1] http://en.wikipedia.org/wiki/Stablon, ,

REFERENCES

• http://en.wikipedia.org/wiki/Stablon