CAS 30123-17-2|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|Stablon|Coaxil|Tianeptine sodium salt|sod...

General Information

Structure

Molecular Formula

C₂₁H₂₄ClN₂NaO₄S

Molecular Mass

458.93403

Exact Mass

458.10430022

Charge

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

Canonic Smiles

[Na]OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C

Isomeric Smiles

c12c(C(c3c(S(=O)(=O)N1C)cc(cc3)Cl)NCCCCCCC(=O)O[Na])cccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.609696

LogD (pH = 7.4)

3.391844

Log P

4.1735

Molar Refractivity

112.4789

Polarizability

46.861385

Polar Surface Area

75.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

StablonCoaxilTianeptine sodium saltTatinol

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

Names and Identifiers

Registration numbers

CAS Number

30123-17-2

PubChem SID

162037600

PubChem CID

23663953

Registration numbers

Properties

Product Information

Salt Data

Sodium Salt

Pharmacology Properties

Target

5-HT receptor

Safety Information

Storage Condition

-20°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule 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, ,

Molecule Details

References

PubChem Literature

From Data Sources

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

References

Bioactivity

PubChem BioAssay

Bioactivity

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Calculated Properties