Avasimibe - ≥98% , CAS No.166518-60-1

CAS: 166518-60-1 Cat. No.: A129742 Fórmula: C₂₉H₄₃NO₄S Peso molecular: 501.72

GRADE & PURITY ≥98%

Synonyms

(6X,10S)-6-(6,10-Dihydroxyundecyl)-.beta.-resorcylic acid .mu.-lactone | AVASIMIBE [WHO-DD] | AVASIMIBE [INN] | CI1011 | CI-1011 | SB19572 | [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulamate | Avasimibe [USAN] | Avasimibe,CI-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Avasimibe inhibits ACAT with IC50 of 3.3 μM, also inhibits human P450 isoenzymes CYP2C9, CYP1A2 and CYP2C19 with IC50 of 2.9 μM, 13.9 μM and 26.5 μM, respectively.
A cholesterol reducing compound that also inhibits CYP

Specifications

Sinónimos

(6X,10S)-6-(6,10-Dihydroxyundecyl)-.beta.-resorcylic acid .mu.-lactone | AVASIMIBE [WHO-DD] | AVASIMIBE [INN] | CI1011 | CI-1011 | SB19572 | [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulamate | Avasimibe [USAN] | Avasimibe,CI-1

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

ACAT inhibitor (IC50= 3.3 μM). Inhibits cholesterol esterification and reduces plasma cholesterol levels in rats. Also inhibits tumor growth and prolongs survival time in a melanoma mouse model and reduces tumor growth and metastasis in a pancreatic cance

Informações legais

Sold for only research purposes

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528763343

Sorrisos canónicos

CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C

IUPAC Name

[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

InChIKey

PTQXTEKSNBVPQJ-UHFFFAOYSA-N

INCHI

1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)

SMILES isoméricas

CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C

WGK Alemanha

3

Peso molecular

501.72

Reaxy-Rn

7608606

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7608606&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Phenylacetamides Monocyclic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Organic sulfuric acids and derivatives Carboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Phenylacetamide - Monocyclic monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Monocyclic benzene moiety - Benzenoid - Organic sulfuric acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Alvos associados (humanos)

SOAT1 Tchem Sterol O-acyltransferase 1 (2 Activities)

Discover Target: SOAT1

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

SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)

Discover Target: SOAT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

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HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (295 Activities)

Discover Target: Soat1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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3T3-L1 (3664 Activities)

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Hamster (598 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACAT Acyl-CoA:cholesterol acyltransferase (1121 Activities)

Discover Target: ACAT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fabp4 Fatty acid-binding protein, adipocyte (36 Activities)

Discover Target: Fabp4

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 50.17, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 10.03, Max Conc. mM: 20
• Peso molecular: 501.700 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 501.291 Da
• Monoisotopic Mass: 501.291 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 734.000
• 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: 1