Gboxin - ≥90% , CAS No.2101315-36-8

CAS: 2101315-36-8 Cat. No.: G592252 Summenformel: C₂₂H₃₃ClN₂O₂ Molekulargewicht: 392.96

QUALITÄT & REINHEIT ≥90%

Synonyms

HY-111651 | 2101315-36-8 | 2-ethyl-1-methyl-3-[2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl]-1H-benzimidazolium, monochloride | Gboxin chloride | MS-26587 | Gboxin | 2-ethyl-3-methyl-1-(2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohe

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Information

Gboxin Gboxin is an inhibitor of oxidative phosphorylation in cancer cells. Gboxin inhibits the activity of F0F1 ATP synthase . It specifically inhibits the growth of primary mouse and human glioblastoma cells but not that of mouse embryonic fibroblasts or neonatal astrocytes.

Spezifikationen

Synonyme

HY-111651 | 2101315-36-8 | 2-ethyl-1-methyl-3-[2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl]-1H-benzimidazolium, monochloride | Gboxin chloride | MS-26587 | Gboxin | 2-ethyl-3-methyl-1-(2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohe

Spezifikationen & Reinheit

≥90%

Biochemische und physiologische Mechanismen

Gboxin is an inhibitor of oxidative phosphorylation in cancer cells. Gboxin inhibits the activity of F0F1 ATP synthase. It specifically inhibits the growth of primary mouse and human glioblastoma cells but not that of mouse embryonic fibroblasts or neonat

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥90%

Produkteigenschaften

ALogP

3.086

hba_count

2

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

528764741

Kanonisches Lächeln

CCC1=[N+](C2=CC=CC=C2N1CC(=O)OC3CC(CCC3C(C)C)C)C.[Cl-]

IUPAC Name

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate;chloride

InChIKey

UBWVTCCKVGOTBG-VYZBTARASA-M

INCHI

1S/C22H33N2O2.ClH/c1-6-21-23(5)18-9-7-8-10-19(18)24(21)14-22(25)26-20-13-16(4)11-12-17(20)15(2)3;/h7-10,15-17,20H,6,11-14H2,1-5H3;1H/q+1;/p-1/t16-,17+,20-;/m1./s1

Isomere SMILES

CCC1=[N+](C2=CC=CC=C2N1CC(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C.[Cl-]

Molekulargewicht

392.96

Reaxy-Rn

31744812

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31744812&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Menthane monoterpenoids Bicyclic monoterpenoids Aromatic monoterpenoids Benzimidazoles N-substituted imidazoles Benzenoids Imidazolines Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - P-menthane monoterpenoid - Monoterpenoid - Bicyclic monoterpenoid - Aromatic monoterpenoid - Benzimidazole - Benzenoid - N-substituted imidazole - Heteroaromatic compound - 2-imidazoline - Azole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro Ethanol: 79 mg/mL (201.03 mM); DMSO: 39 mg/mL (99.24 mM); Water: 2 mg/mL (5.08 mM)
• Empfindlichkeit: Moisture sensitive
• DMSO (mg/ml) Maximale Löslichkeit: 39
• DMSO (mM) Maximale Löslichkeit: 99.2467426710098
• Wasser (mg/ml) Maximale Löslichkeit: 2
• Wasser (mM) Maximale Löslichkeit: 5.08957654723127
• Molekulargewicht: 393.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 392.223 Da
• Monoisotopic Mass: 392.223 Da
• Topological Polar Surface Area: 35.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 481.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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