3D Mol Similar

Fudosteine

: Iupac Name：(2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid; CAS No.: 13189-98-5; Molecular Weight：179.23732; Modify Date.: 2022-11-07 21:42; Introduction: Fudostein was launched in Japan as a new mucoactive agent for thetreatment of bronchitis and respiratory congestion. This cysteine derivative was obtainedfrom L-cysteine by condensation with either allylic alcohol in the presence of potassiumpersulfate or the corresponding bromoalcohol in the presence of a base. Fudostein wasshown to significantly reduce mucus glycoprotein hypersecretion and inhibit infiltration ofairway mucosa by lymphocytes and inflammatory cells in bronchitic rats. When given tobronchitic rabbits, an oral dose of 500 mg/kg daily potently decreased the fucose/ N-acetylneuraminicacid in sputa, so exhibiting mucoregulatory properties. In another studywith SO2-exposed rabbits, fudostein suppressed blood flow of tracheal microvasculatureincreased by SO2, partly due to scavenging of superoxide anion. View more+

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1. Names and Identifiers

: 1.1 Name; Fudosteine; 1.2 Synonyms; (-)-3-[(3-hydroxypropyl)thio]-L-alanine (2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid (2R)-2-amino-3-(3-hydroxypropylthio)propionic acid (2R)-2-Amino-3-[(3-hydroxypropyl)sulfanyl]propanoic acid (2R)-2-azanyl-3-(3-hydroxypropylsulfanyl)propanoic acid (r)-2-amino-3-(3-hydroxypropylthio)propionic acid 3-[(3-Hydroxypropyl)thio]alanine Alanine, 3-[(3-hydroxypropyl)thio]- Alanine, 3-[(3-hydroxypropyl)thio]-, L- Cleanal FUDESTEINE Fudosteine (R)-2-Amino-3-(3-hydroxypropylthio)propionic acid L-Cysteine, S-(3-hydroxypropyl)- S-(3-HYDROXYPROPYL)CYSTEINE S-(3-Hydroxypropyl)-L-cysteine Spelear SS 320A; View all

1.3 CAS No.: 13189-98-5

1.4 CID: 134669

1.5 EINECS(EC#): 1592732-453-0

1.6 Molecular Formula: C6H13NO3S (isomer)

1.7 Inchi: InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

1.8 InChIkey: KINWYTAUPKOPCQ-YFKPBYRVSA-N

1.9 Canonical Smiles: C(CO)CSCC(C(=O)O)N

1.10 Isomers Smiles: C(CO)CSC[C@@H](C(=O)O)N

2. Properties

2.1 Density: 1.301

2.1 Melting point: 210.9°C -212.5°C

2.1 Boiling point: 354.5 °C at 760 mmHg

2.1 Refractive index: 1.558

2.1 Flash Point: 168.2 °C

2.1 Precise Quality: 179.06200

2.1 PSA: 108.85000

2.1 logP: 0.21420

2.1 Appearance: off-white crystalline

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: Off-White Powder

2.4 Color/Form: Powder

2.5 pKa: 2.09±0.10(Predicted)

3. Use and Manufacturing

3.1 Usage: An antiinflammatory expectorant MUC5 mucin obstructive pulmonary disease.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Other Information

6.0 Chemical Properties: Off-White Powder

6.1 Uses: An antiinflammatory expectorant MUC5 mucin obstructive pulmonary disease.

6.2 Uses: Fudosteine is a novel mucoactive agent and a MUC5AC mucin hypersecretion inhibitor. MUC5AC mucin synthesis and the expression of the MUC5AC gene were increased by LPS in rats or TNF-α in NCI-H292 cells; these effects were inhibited by fudosteine treatment

6.3 Uses: An antiinflammatory expectorant used in the treatment of MUC5 mucin obstructive pulmonary disease.

6.4 Uses: A demonstrated antiinflammatory

6.5 Hazard: A reproductive hazard.

7. Computational chemical data

Molecular Weight: 179.23732g/mol
Molecular Formula: C₆H₁₃NO₃S
Compound Is Canonicalized: True
XLogP3-AA: -3
Exact Mass: 179.06161445
Monoisotopic Mass: 179.06161445
Complexity: 120
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 109
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjlwAaACABAAggIAACQCAAAAAAAABAAAIGAAAACEAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Question & Answer

What is the preparation method of Fudosteine impurity 1A? May 10 2020
Background and Overview[1] Fudosteine, chemically known as 3-hydroxypropylthio-l-alanine, is effective in reducing mucus secretion in patients with chronic respiratory diseases. It has excellent antit..

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