Basic information
- CAS
94149-41-4- Standard SMILES
CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O- InChIKey
MKTVMEMIKNBVHI-UHFFFAOYSA-N- Molecular formula
- C12H13NO3S3
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.0057568
Overview
a cyclic thiolic neutrophil elastase inhibitor
Names & identifiers
- Preferred name
- S-(1-Methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) 2-thiophenecarbothioate
- IUPAC
- S-[1-oxo-1-[(2-oxothiolan-3-yl)amino]propan-2-yl] thiophene-2-carbothioate
- English name
- Midesteine
- Molecular formula
- C12H13NO3S3
- Molecular weight
- 315.44
Names & synonyms
Midesteine94149-41-4MidesteinaMidesteinumMR88990K2YE9FTO2-Thiophenecarbothioic acid, S-(1-methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) ester(2-(3-thiophencarboxythio)-N-(dihydro-2(3H)-thiophenone-3-I))propionamideRefChem:931055N-(S-(2-thiophenecarbonyl)-2-mercaptopropionyl)homocysteine lactoneS-(1-Methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) 2-thiophenecarbothioateMidesteine [INN]
Show more names
N-[(Tetrahydro-2-oxothiophen)-3-yl]-2-[[(thiophen-2-yl)carbonyl]thio]propionamide2-Thiophenecarbothioic acid, S-[1-methyl-2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl] ester
MR-889MR 889S-[1-oxo-1-[(2-oxothiolan-3-yl)amino]propan-2-yl] thiophene-2-carbothioateCHEMBL1808549Midesteinum [INN-Latin]Midesteina [INN-Spanish]UNII-90K2YE9FTOS-{1-Oxo-1-[(2-oxothiolan-3-yl)amino]propan-2-yl} thiophene-2-carbothioate
Database identifiers
- CAS
94149-41-4- PubChem CID
- 65837
- DTXSID
DTXSID00869194- ChEMBL
CHEMBL1808549- UNII
- 90K2YE9FTO
- Nikkaji
- J356.934I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 559.3 · 559.3±50.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 12.7 · 12.70±0.20(Predicted)
- FDA UNII
- 90 K2YE9FTO · 90K2YE9FTO
Chemistry & industry
Applications
UsesMidesteine (MR 889) is a proteinase inhibitor that can inhibit porcine pancreatic elastase, human neutrophil elastase and bovine chymotrypsin. Midesteine has the potential for chronic obstructive pulmonary disease (COPD) and chronic bronchitis research[1].
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
佛山合硕医药科技有限公司15363639686 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
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Compound notes
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