Gabexate Mesylate - ≥99% , CAS No.56974-61-9

CAS: 56974-61-9 Cat. No.: G129271 Peso molecular: 417.48 Número EC: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Gabexate mesylate
Serine protease inhibitor.

Specifications

Sinónimos

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

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

General serine protease inhibitor (K i values are 3.4 nM, 5, 1.8 µM and 2.6 mM at tryptase, thrombin, tyrpsin and kallikrein serine proteases respectively). Additionally inhibits nitric oxide synthase. Displays antithrombotic activity and antitumor effect

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

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.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504764291
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764291
• Sonrisas canónicas: 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)
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

KLK7 Tchem Kallikrein 7 (657 Activities)

Discover Target: KLK7

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

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

Discover Target: IDH1

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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Escherichia coli (133304 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Cryptococcus neoformans (21258 Activities)

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

Candida albicans (78123 Activities)

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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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 83 mg/mL Water 12 mg/mL Ethanol 83 mg/mL
• Punto de fusión (°C): 91 °C
• Peso molecular: 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

Referencias

1. Wen Zhang, Xu-Dong Wang, Xiao-Han Zhang, Rui Feng, Jun-Long Wang, Wei-Bao Kong, Ji Zhang, Jun-Yu Liang.  (2023)  Biological activities of Elsholtzia stauntoni essential oil and its major constituents against Tribolium castaneum larvae and Lasioderma serricorne adults.  Journal of Essential Oil Bearing Plants,      [PMID:] [10.1080/0972060X.2023.2273262]

2. Han Liu, Yezhou Ni, Jing Hu, Yameng Jin, Peng Gu, Hua Qiu, Kunlin Chen.  (2022)  Self-Healing and Antibacterial Essential Oil-Loaded Mesoporous Silica/Polyacrylate Hybrid Hydrogel for High-Performance Wearable Body-Strain Sensing.  ACS Applied Materials & Interfaces,      [PMID:35500100] [10.1021/acsami.2c03406]