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 분자식: C₂₉H₄₁F₂N₅O 분자량: 513.67 EC 번호: 609-456-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

UK-427857

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

동의어

UK-427857

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

법률 정보

Sold for only research purposes

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

C-C chemokine receptor type 5 antagonist

참고

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.

순수함

≥98%

제품 특성

ALogP

5.1

이름과 식별자

Pubchem Sid

504762280

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762280

정식 스마일

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

이성체 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 독일

1

대체 CAS

2414315-81-2,376348-65-1

MeSH 용어

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

분자량

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
    • 분류 Tropane alkaloids

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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: DMSO: >30 mg/ml
• 분자량: 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