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30123-17-2 molecular structure
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sodium 7-({10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate

ChemBase ID: 120172
Molecular Formular: C21H25N2NaO4S
Molecular Mass: 424.48897
Monoisotopic Mass: 424.14327257
SMILES and InChIs

SMILES:
S1(=O)(=O)N(c2c(C(c3c1cccc3)NCCCCCCC(=O)[O-])cccc2)C.[Na+]
Canonical SMILES:
[O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1cccc2)C.[Na+]
InChI:
InChI=1S/C21H26N2O4S.Na/c1-23-18-12-7-5-10-16(18)21(22-15-9-3-2-4-14-20(24)25)17-11-6-8-13-19(17)28(23,26)27;/h5-8,10-13,21-22H,2-4,9,14-15H2,1H3,(H,24,25);/q;+1/p-1
InChIKey:
AXJHQFRTPADQIP-UHFFFAOYSA-M

Cite this record

CBID:120172 http://www.chembase.cn/molecule-120172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 7-({10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate
IUPAC Traditional name
sodium 7-({10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate
Synonyms
sodium 7-((6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoate
Coaxil
Stablon
Tatinol
Tianeptine sodium
CAS Number
30123-17-2
PubChem SID
162214525
PubChem CID
51052081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51052081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2222996  H Acceptors
H Donor LogD (pH = 5.5) 0.9134344 
LogD (pH = 7.4) 0.87591434  Log P 0.9243535 
Molar Refractivity 119.4388 cm3 Polarizability 42.95313 Å3
Polar Surface Area 89.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Selective serotonin 5-HT reuptake enhancer expand Show data source
Salt Data
Na+ expand Show data source
Application(s)
Analgesic expand Show data source
Anticonvulsant expand Show data source
Antidepressant expand Show data source
Anxiolytic expand Show data source
Effective for asthma treatment expand Show data source
Neuroprotective expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 1. Mennini T, Mocaer E, Garattini S. Tianeptine, a selective enhancer of serotonin uptake in rat brain. Naunyn Schmiedebergs Arch Pharmacol. 1987 Nov;336(5):478-82.
  • • 2. Kato G, Weitsch AF. Neurochemical profile of tianeptine, a new antidepressant drug. Clin Neuropharmacol. 1988;11 Suppl 2:S43-50.
  • • 3. Uzbay IT, Cinar MG, Aytemir M, Tuglular I. Analgesic effect of tianeptine in mice. Life Sci. 1999;64(15):1313-9.
  • • 4. Plaisant F, Dommergues MA, Spedding M, Cecchelli R, Brillault J, Kato G, Munoz C, Gressens P. Neuroprotective properties of tianeptine: interactions with cytokines.
  • • Neuropharmacology. 2003 May;44(6):801-9.
  • • 5. Lechin F, van der Dijs B, Orozco B, Jara H, Rada I, Lechin ME, Lechin AE.
  • • The serotonin uptake-enhancing drug tianeptine suppresses asthmatic symptoms in children: a double-blind, crossover, placebo-controlled study. J Clin Pharmacol. 1998 Oct;38(10):918-25.
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PATENTS

PATENTS

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INTERNET

INTERNET

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