Maraviroc - Moligand™, ≥98% , C-C chemokine receptor type 5 antagonist, CAS No.376348-65-1, C-C chemokine receptor type 5 antagonist

CAS: 376348-65-1 Cat. No.: M125486 Peso molecular: 513.67 Número EC: 609-456-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

UK-427857

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Maraviroc has been used as a C-C chemokine receptor type 5 (CCR5-specific) inhibitor in murine monocyte/macrophage cell line J774A.1, porcine uterine luminal epithelial cells and human lung CD4+ T cells.

Specifications

Sinónimos

UK-427857

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Maraviroc (UK-427857; Selzentry; Celsentri) is a Selective CCR5 antagonist; displays potent anti-HIV-1 activity. Maraviroc (UK-427857; Selzentry; Celsentri) prevents the interaction of HIV-1 gp120 and CCR5 (IC50 = 6.4 nM), inhibiting HIV-1 entry. Maraviro

Información jurídica

Sold for only research purposes

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.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

C-C chemokine receptor type 5 antagonist

Nota

Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Propiedades del producto

• ALogP: 5.1

Nombres e identificadores

• Pubchem Sid: 504762280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762280
• Sonrisas canónicas: CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• InChIKey: GSNHKUDZZFZSJB-HLMSNRGBSA-N
• INCHI: 1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
• Isómeros SMILES: CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
• WGK Alemania: 1
• CAS alternativo: 2414315-81-2,376348-65-1
• Términos de entrada MeSH: 4,4-difluoro-N-((1S)-3-(exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)oct-8-yl)-1-phenylpropyl)cyclohexanecarboxamide;maraviroc;Selzentry;UK 427,857;UK 427857;UK-427,857;UK-427857;UK427,857;UK427857
• Peso molecular: 513.67
• Reaxy-Rn: 13941033
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13941033&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Aralkylamines Cyclohexyl halides Piperidines N-alkylpyrrolidines Benzene and substituted derivatives Triazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Cyclohexyl halide - Aralkylamine - Monocyclic benzene moiety - Piperidine - N-alkylpyrrolidine - Benzenoid - Azole - Pyrrolidine - 1,2,4-triazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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)

CCR5 Tclin C-C chemokine receptor type 5 (1 Activities)

Discover Target: CCR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: DMSO: >30 mg/ml
• Peso molecular: 513.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 513.328 Da
• Monoisotopic Mass: 513.328 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 751.000
• 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: 1