ContaminantDB: Stepronin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:27:38 UTC

Update Date

2026-04-04 13:04:45 UTC

Accession Number

CHEM022307

Identification

Common Name

Stepronin

Class

Small Molecule

Description

Strepronin is a mucolytic drug. A mucolytic agent is any agent which dissolves thick mucus usually used to help relieve respiratory difficulties. The viscosity of mucous secretions in the lungs is dependent upon the concentrations of mucoprotein as well as the presence of disulfide bonds between these macromolecules and DNA.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tiofacic	HMDB
2-(alpha-Theonyl)thiopropionylglycine	HMDB
Broncoplus	HMDB
Prostenoglycine	HMDB
Stepronin monosodium salt	HMDB
2-(alpha-Thenoylthio)propionylglycine	HMDB
TTPG	HMDB
Tiase	HMDB
Stepronine lysine salt	HMDB
N-(1-oxo-2-((2-Thienylcarbonyl)thio)propyl)-glycine	MeSH
Stepronin lysine	MeSH
Stepronin lysine salt	MeSH
Stepronin sodium	MeSH

Chemical Formula

C₁₀H₁₁NO₄S₂

Average Molecular Mass

273.329 g/mol

Monoisotopic Mass

273.013 g/mol

CAS Registry Number

72324-18-6

IUPAC Name

2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

Traditional Name

stepronin

SMILES

CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

InChI Key

JNYSEDHQJCOWQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Thiophene carboxylic acid or derivatives
Thiophene
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carbothioic s-ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.8 m³·mol⁻¹	ChemAxon
Polarizability	25.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-9610000000-32727737eab60f2bd665	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9400000000-271d49c4f18df5344a18	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5390000000-1e4679bb90c2bf36a806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9210000000-346be76e1cceeaaceec4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-c3934690ff13ccf9a308	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2290000000-56206868c47ae4b9917e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0umi-4290000000-97b52928c16199c0c1ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-1f0b95a7e47aa281a00c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1920000000-0b6122587decb9d6a71b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-67a7ee83bbd32c882411	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-8900000000-e1e8950a4266a21fd7dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053u-9410000000-9efe841807a57a03e49e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a82a02f72ea5c3ce35f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-8df0a583abb6df08ae0a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01423

HMDB ID

HMDB0015492

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Stepronin

Chemspider ID

48889

ChEBI ID

Not Available

PubChem Compound ID

54120

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Stepronin (CHEM022307)

Structure for CHEM022307: Stepronin