Gabexat Mesylat - ≥99% , CAS No.56974-61-9

CAS: 56974-61-9 Cat. No.: G129271 Summenformel: C₁₆H₂₃N₃O₄·CH₄O₃S Molekulargewicht: 417.48 EG-Nummer: 611-438-2

GRADE & PURITY ≥99%

Synonyms

HMS3370J02 | ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate;methanesulfonic acid | Gabexate mesilate (JP17) | GABEXATE MESILATE [WHO-DD] | Tox21_110789 | DTXCID8025591 | 2-methylene-butyraldehyde | AKOS025402087 | EOS | HMS3393A22 | NC00153 | AC

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

Gabexat-Mesylat
Serin-Protease-Hemmer.

Specifications

Synonyme

HMS3370J02 | ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate;methanesulfonic acid | Gabexate mesilate (JP17) | GABEXATE MESILATE [WHO-DD] | Tox21_110789 | DTXCID8025591 | 2-methylene-butyraldehyde | AKOS025402087 | EOS | HMS3393A22 | NC00153 | AC

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Allgemeiner Serinproteaseinhibitor (K i-Werte sind 3,4 nM, 5, 1,8 µM und 2,6 mM bei den Serinproteasen Tryptase, Thrombin, Tyrpsin bzw. Kallikrein). Zusätzlich hemmt es die Stickstoffmonoxid-Synthase. Zeigt antithrombotische Aktivität und antitumorale Wir

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Hinweis

Wenn möglich, sollten Sie die Lösungen noch am selben Tag zubereiten und verwenden. Wenn Sie jedoch Stammlösungen im Voraus herstellen müssen, empfehlen wir Ihnen, die Lösung als Aliquote in dicht verschlossenen Fläschchen bei -20 °C zu lagern. Diese sind in der Regel bis zu einem Monat haltbar. Vor der Verwendung und vor dem Öffnen des Fläschchens empfehlen wir, das Produkt mindestens 1 Stunde lang auf Raumtemperatur kommen zu lassen. Benötigen Sie weitere Ratschläge zur Löslichkeit, Verwendung und Handhabung? Besuchen Sie unsere Seite mit den häufig gestellten Fragen (FAQ) für weitere Informationen.

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504764291

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764291

Kanonisches Lächeln

CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O

IUPAC Name

ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate;methanesulfonic acid

InChIKey

DNTNDFLIKUKKOC-UHFFFAOYSA-N

INCHI

1S/C16H23N3O4.CH4O3S/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18;1-5(2,3)4/h7-10H,2-6,11H2,1H3,(H4,17,18,19);1H3,(H,2,3,4)

Isomere SMILES

CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O

Molekulargewicht

417.48

Reaxy-Rn

26001927

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26001927&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenol esters Phenoxy compounds Benzoyl derivatives Fatty acid esters Dicarboxylic acids and derivatives Sulfonyls Alkanesulfonic acids Organosulfonic acids Carboxylic acid esters Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic oxides Organic salts Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoate ester - Phenol ester - Phenoxy compound - Benzoyl - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic salt - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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KLK7 Tchem Kallikrein 7 (657 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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Zugehörige Ziele (nicht menschlich)

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)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 83 mg/mL Water 12 mg/mL Ethanol 83 mg/mL
• Schmelzpunkt (°C): 91 °C
• Molekulargewicht: 417.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 417.157 Da
• Monoisotopic Mass: 417.157 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 493.000
• 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: 2

XLogP3