Details of the Drug

General Information of Drug (ID: DMYQZBT)

Drug Name

MR-889

Synonyms

Midesteine; Midesteine [INN]; Midesteinum [INN-Latin]; Midesteina [INN-Spanish]; MR-889; 94149-41-4; MR 889; CHEMBL1808549; 2-(Thiophen-2-ylcarbonylthio)-N-(2-oxo-2,3,4,5-tetrahydrothiophen-3-yl)propionamide; 2-Thiophenecarbothioic acid, S-(1-methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) ester; C12H13NO3S3; Midesteinum; Midesteina; 2-Thiophenecarbothioic acid, S-ester with (+-)-2-mercapto-N-(tetrahydro-2-oxo-3-thienyl)propionamide; SCHEMBL724755; AC1L242H; CTK3I7550; MR889; BDBM50349435; SB19618; LS-152918

Indication

Disease Entry	ICD 11	Status	REF
Phlegmy cough	SA80-SA8Z	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

315.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H13NO3S3
IUPAC Name: S-[1-oxo-1-[(2-oxothiolan-3-yl)amino]propan-2-yl] thiophene-2-carbothioate
Canonical SMILES: CC(C(=O)NC1CCSC1=O)SC(=O)C2=CC=CS2
InChI: InChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)
InChIKey: MKTVMEMIKNBVHI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65837
CAS Number: 94149-41-4
TTD ID: D0R9ON

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[2]

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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

Phlegmy cough

ICD Disease Classification

SA80-SA8Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003709)
2	Neutrophil elastase inhibitors as treatment for COPD. Expert Opin Investig Drugs. 2002 Jul;11(7):965-80.