ABT-046 , CAS No.1031336-60-3

CAS: 1031336-60-3 Cat. No.: A126383 Fórmula: C₂₀H₂₂N₄O₂ Peso molecular: 350.41

Synonyms

DTXSID40718899 | trans-4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexaneacetic acid | 1031336-60-3 | A896615 | BDBM50394726 | 2-[4-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid | SCHEMBL4943142 | ABT 046 | HY-15197 | 2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

DTXSID40718899 | trans-4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexaneacetic acid | 1031336-60-3 | A896615 | BDBM50394726 | 2-[4-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid | SCHEMBL4943142 | ABT 046 | HY-15197 | 2

Mecanismos bioquímicos e fisiológicos

ABT-046 is a potent, selective, and orally bioavailable Diacylglycerol acyltransferase 1 (DGAT-1 ) inhibitor.

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

Nomes e identificadores

• Sorrisos canónicos: C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=C(N4C(=CC=N4)N=C3)N
• IUPAC Name: 2-[4-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
• InChIKey: BWUXSHHOKODNAK-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O2/c21-20-17(12-22-18-9-10-23-24(18)20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-19(25)26/h5-10,12-14H,1-4,11,21H2,(H,25,26)
• SMILES isoméricas: C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=C(N4C(=CC=N4)N=C3)N
• Peso molecular: 350.41
• Reaxy-Rn: 52531327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52531327&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Aminopyrimidines and derivatives Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Caco-2 (12174 Activities)

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

DGAT2 Tchem Diacylglycerol O-acyltransferase 2 (347 Activities)

Discover Target: DGAT2

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

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

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

Liver microsomes (16955 Activities)

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Alvos associados (não humanos)

Mustela putorius furo (1007 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Plasma (328 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO
• Peso molecular: 350.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 350.174 Da
• Monoisotopic Mass: 350.174 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• 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

Perguntas frequentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1031336-60-3, the molecular formula is C20H22N4O2, and the molecular weight is 350.41 g/mol. InChIKey BWUXSHHOKODNAK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.