EcoDrugPlus


Synonyms	JNJ-39823277 Jnj-39823277 S-1574 Stablon TPI-1062 Tianeptine
Status
Molecule Category	Free-form
ATC	N06AX14
UNII	0T493YFU8O
EPA CompTox	DTXSID7048295

Synonyms

JNJ-39823277

Jnj-39823277

S-1574

Stablon

TPI-1062

Tianeptine

Status

Molecule Category

Free-form

ATC

N06AX14

UNII

0T493YFU8O

EPA CompTox

DTXSID7048295


InChI Key	JICJBGPOMZQUBB-UHFFFAOYSA-N
Smiles	CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChI	InChI=1S/C21H25ClN2O4S/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)

InChI Key

JICJBGPOMZQUBB-UHFFFAOYSA-N

Smiles

CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O

InChI

InChI=1S/C21H25ClN2O4S/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)

Property Name	Value
Molecular Formula	C21H25ClN2O4S
Molecular Weight	436.96
AlogP	4.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	86.71
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H25ClN2O4S

Molecular Weight

436.96

AlogP

4.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

86.71

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

29.0

Resources	Reference
ChEBI	91749
ChEMBL	CHEMBL1289110
DrugBank	DB09289
DrugCentral	2650
FDA SRS	0T493YFU8O
Human Metabolome Database	HMDB0042038
Guide to Pharmacology	7558
SureChEMBL	SCHEMBL49293

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0042038

Guide to Pharmacology

7558

SureChEMBL

SCHEMBL49293

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TIANEPTINE

Structure

Physicochemical Descriptors

Cross References