Details of the Drug

General Information of Drug (ID: DM6QFSV)

Drug Name

Erdosteine

Synonyms

Asdigan; Biopulmin; Dostin; Dostol; Drupsan; Ectrin; Edirel; Erdomed; Erdopect; Erdos; Erdotin; Esteclin; Fluidasa; Flusten; Mucoflux; Mucofor; Mucotec; Mucothera; Mukial; Secresolv; Theovix; Tusselin; Vectrine; KW-9144; RV-144

Indication

Disease Entry	ICD 11	Status	REF
Bronchitis	CA20	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

249.3

Topological Polar Surface Area (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C8H11NO4S2
IUPAC Name: 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid
Canonical SMILES: C1CSC(=O)C1NC(=O)CSCC(=O)O
InChI: InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65632
ChEBI ID: CHEBI:135014
CAS Number: 84611-23-4
DrugBank ID: DB05057
TTD ID: D0K3VA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Bronchitis

ICD Disease Classification

CA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Pancreatic elastase 1 (CELA1)	DTT	CELA1	8.56E-02	0.06	0.25
Pancreatic elastase 1 (CELA1)	DTT	CELA1	3.82E-02	0.19	0.7

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Elastase inhibitors. J Soc Biol. 2001;195(2):143-50.
3	Sivelestat (selective neutrophil elastase inhibitor) improves the mortality rate of sepsis associated with both acute respiratory distress syndrome... Shock. 2010 Jan;33(1):14-8.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Biological activity of WIN 63759, an orally bioavailable inhibitor of human neutrophil elastase. Drug Development Research Volume 34, Issue 3, pages 306-316, March 1995.
6	Pivotal role for alpha1-antichymotrypsin in skin repair. J Biol Chem. 2011 Aug 19;286(33):28889-901.
7	EP patent application no. 1292314, Method for treating respiratory disorders associated with pulmonary elastic fiber injury comprising the use of glycosaminoglycans.
8	CN patent application no. 1813706, Use of elastic protease inhibitor for preparing medicine for protecting cerebral hemorrhage.
9	Grassystatins A-C from marine cyanobacteria, potent cathepsin E inhibitors that reduce antigen presentation. J Med Chem. 2009 Sep 24;52(18):5732-47.
10	Liver disease associated with occupational exposure to the solvent dimethylformamide. Ann Intern Med. 1988 May;108(5):680-6.