GRADE & PURITY ≥99%(HPLC)

Synonyms

N,N'-Dicyclohexylcarbamimidothioic acid (5,6-dihydro-6,6-dimethylimidazo[2,1-b]thiazol-3-yl)methyl ester dihydrochloride | (E)-(6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate dihydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N, N'-Dicyclohexylcarbamimidothioic acid (5, 6-dihydro-6, 6-dimethylimidazo[2, 1-b]thiazol-3-yl)methyl ester dihydrochloride | (E)-(6, 6-dimethyl-5, 6-dihydroimidazo[2, 1-b]thiazol-3-yl)methyl N, N'-dicyclohexylcarbamimidothioate dihydrochloride

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent CXCR4 antagonist (IC50= 1.1 nM in calcium mobilization assays). Orally available. Blocks interaction with the HIV envelope protein, gp120 (IC50= 7 nM, inhibition of X4-tropic HIV-1IIIB attachment).

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.

Tipo de acción

INHIBITOR

Pureza

≥99%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504770005
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770005
• Sonrisas canónicas: CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C.Cl.Cl
• IUPAC Name: (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate;dihydrochloride
• InChIKey: HFXJOXOIINQOEB-UHFFFAOYSA-N
• INCHI: 1S/C21H34N4S2.2ClH/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17;;/h14,16-17H,3-13,15H2,1-2H3,(H,22,23);2*1H
• Isómeros SMILES: CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C.Cl.Cl
• CAS alternativo: 864677-55-4
• Peso molecular: 479.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Thiazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Thiazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolines
• Alternative Parents: Imidazolines Azoles Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azole - 2-imidazoline - Meta-thiazoline - Isothiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Enamine - Azacycle - Hydrochloride - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 4.8, Max Conc. mM: 10; Solvent:water, Max Conc. mg/mL: 47.96, Max Conc. mM: 100
• Sensibilidad: Moisture sensitive
• Peso molecular: 479.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 478.176 Da
• Monoisotopic Mass: 478.176 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 614.000
• 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: 3

XLogP3