Gboxin - ≥90% , CAS No.2101315-36-8

CAS: 2101315-36-8 Cat. No.: G592252 분자식: C₂₂H₃₃ClN₂O₂ 분자량: 392.96

GRADE & PURITY ≥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

개요

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.

Specifications

동의어

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

사양 및 순도

≥90%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥90%

제품 특성

• ALogP: 3.086
• hba_count: 2
• 회전 가능한 결합: 6

이름과 식별자

• Pubchem Sid: 528764741
• 정식 스마일: 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
• 이성체 SMILES: CCC1=[N+](C2=CC=CC=C2N1CC(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C.[Cl-]
• 분자량: 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
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: 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)
• 감도: Moisture sensitive
• DMSO(mg/mL) 최대 용해도: 39
• DMSO(mM) 최대 용해도: 99.2467426710098
• 물(mg/mL) 최대 용해도: 2
• 물(mM) 최대 용해도: 5.08957654723127
• 분자량: 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