Cilastatin Sodium - ≥98% , Renal dipeptidase inhibitor, CAS No.81129-83-1, Renal dipeptidase inhibitor

CAS: 81129-83-1 Cat. No.: C275313 Molecular Weight: 380.43 EC Number: 279-694-4

GRADE & PURITY ≥98%

Synonyms

Cilastatin sodium (JP17/USP) | HMS2051L07 | NC00182 | MFCD08459332 | Cilastatin sodium salt | Cilastatin sodium, Bio-X | CILASTATIN Na | MLS001401364 | Sodium;(Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

Cilastatin sodium (JP17/USP) | HMS2051L07 | NC00182 | MFCD08459332 | Cilastatin sodium salt | Cilastatin sodium, Bio-X | CILASTATIN Na | MLS001401364 | Sodium;(Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2, 2-dimethylcyclopropanecarbonyl]amino]hept

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective dehydrodipeptidase I inhibitor (K i = 0.11 µM). Inhibits leukotriene D 4 hydrolase (K i = 0.11 µM). Potentiates the antibiotic activity of Imipenem. Shows nephroprotective effects in vivo.

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Mechanism of action

Renal dipeptidase inhibitor

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%

Product Properties

• ALogP: -1

Names and Identifiers

• Canonical Smiles: CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)[O-])C.[Na+]
• IUPAC Name: sodium;(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
• InChIKey: QXPBTTUOVWMPJN-QBNHLFMHSA-M
• INCHI: 1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1
• Isomeric SMILES: CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)[O-])C.[Na+]
• Molecular Weight: 380.43
• Reaxy-Rn: 47692307
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47692307&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: L-cysteine-S-conjugates L-alpha-amino acids Medium-chain fatty acids Cyclopropanecarboxylic acids and derivatives Dicarboxylic acids and derivatives Unsaturated fatty acids Secondary carboxylic acid amides Carboxylic acid salts Amino acids Sulfenyl compounds Dialkylthioethers Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic sodium salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - L-cysteine-s-conjugate - Cysteine or derivatives - Alpha-amino acid - L-alpha-amino acid - Medium-chain fatty acid - Cyclopropanecarboxylic acid or derivatives - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acid - Fatty acyl - Carboxamide group - Carboxylic acid salt - Amino acid - Secondary carboxylic acid amide - Organic alkali metal salt - Sulfenyl compound - Dialkylthioether - Carboxylic acid - Thioether - Organic sodium salt - Carbonyl group - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic salt - Organic zwitterion - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: organic sodium salt

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(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 50 mM and in DMSO to 25 mM (with warming)
• Sensitivity: Moisture & Heat & Light Sensitive
• Melt Point(°C): >160°C
• Molecular Weight: 380.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 380.138 Da
• Monoisotopic Mass: 380.138 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3