Sivelestat sodium tetrahydrate - ≥98% , CAS No.201677-61-4

CAS: 201677-61-4 Cat. No.: S275861 Molecular Weight: 528.51 PubChem CID: 23663985

GRADE & PURITY ≥98%

Synonyms

LY544349 Sodium Hydrate | LY-544349 SODIUM HYDRATE | Tox21_112570 | (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone | CAS-201677-61-4 | EI-546 | Sivelestat (sodium salt hydrate) | A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

LY544349 Sodium Hydrate | LY-544349 SODIUM HYDRATE | Tox21_112570 | (8R, 9S, 10R, 13S, 14S)-4-hydroxy-10, 13-dimethyl-2, 6, 7, 8, 9, 11, 12, 14, 15, 16-decahydro-1H-cyclopenta[a]phenanthrene-3, 17-quinone | CAS-201677-61-4 | EI-546 | Sivelestat (sodium salt hydrate) | A

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

It is a competitive human neutrophil elastase (HNE) inhibitor (IC50 = 44 nm, Ki = 0.2 μ M)。 It also inhibited leukocyte elastase obtained from rabbits, rats, hamsters and mice (IC50 = 19 to 49 nm). But even at 100 μ At m, it also did not inhibit trypsin,

Source

Synthetic

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769487
• Canonical Smiles: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]
• IUPAC Name: sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
• InChIKey: PLHREJBSQUSUCW-UHFFFAOYSA-M
• INCHI: 1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
• Isomeric SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]
• PubChem CID: 23663985
• Molecular Weight: 528.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Sulfanilides Phenol esters Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Benzoyl derivatives Organosulfonamides Dicarboxylic acids and derivatives Vinylogous amides Aminosulfonyl compounds Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acid salts Carboxylic acids Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organic zwitterions Organic sodium salts Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Phenol ester - Benzenesulfonyl group - Phenoxy compound - Benzoyl - Organosulfonic acid amide - Dicarboxylic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Secondary carboxylic acid amide - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organic salt - Organopnictogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 528.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 528.139 Da
• Monoisotopic Mass: 528.139 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 738.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 6

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