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sodium 7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]heptanoate
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ChemBase ID:
72679
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Molecular Formular:
C21H24ClN2NaO4S
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Molecular Mass:
458.93403
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Monoisotopic Mass:
458.10430022
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SMILES and InChIs
SMILES:
c12c(C(c3c(S(=O)(=O)N1C)cc(cc3)Cl)NCCCCCCC(=O)O[Na])cccc2
Canonical SMILES:
[Na]OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
InChI:
InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1
InChIKey:
ZLBSUOGMZDXYKE-UHFFFAOYSA-M
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Cite this record
CBID:72679 http://www.chembase.cn/molecule-72679.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 7-[(6-chloro-10-methyl-9,9-dioxo-9$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
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IUPAC Traditional name
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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
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Synonyms
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Stablon
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Coaxil
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Tatinol
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Tianeptine sodium salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.609696
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LogD (pH = 7.4)
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3.391844
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Log P
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4.1735
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Molar Refractivity
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112.4789 cm3
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Polarizability
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46.861385 Å3
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Polar Surface Area
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75.71 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S1436
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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, , |
PATENTS
PATENTS
PubChem Patent
Google Patent