CVT-12012 - Moligand™,≥99% , CAS No.1018675-35-8

CAS: 1018675-35-8 Cat. No.: C649842 Fórmula: C₂₁H₂₁F₃N₄O₃ Peso molecular: 434.41 PubChem CID: 25195516

GRADE & PURITY Moligand™, ≥99%

Synonyms

CVT 12012; CVT12012 | AC-36268 | 2-Hydroxy-N-(2-(3-methyl-2-oxo-7-(((3-(trifluoromethyl)phenyl)methyl)amino)-1,2-dihydroquinoxalin-1-yl)ethyl)acetamide | 2-hydroxy-N-(2-(3-methyl-2-oxo-7-(3-(trifluoromethyl)benzylamino)quinoxalin-1(2H)-yl)ethyl)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

CVT-12012 is a potent and orally bioavailable stearoyl-coA desaturase (SCD) inhibitor, with IC 50 s of 38 nM, 6.1 nM for rat microsomal and human HEPG2, respectively.

In Vitro

CVT-12012 (Compound 5b) displays the highest potency in both the microsomal and the HEPG2 SCD assays (IC 50 38 nM and 6.1 nM, respectively) compared to the other methyl-substituted compounds. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

In a rat PK study, CVT-12012 demonstrates good oral bioavailability (78%). It appears that the oral absorption of CVT-12012 is not affected by a significant Pgp efflux, which is expected based on Caco-2 assay result. The plasma clearance of CVT-12012 is high (88 mL/min/kg) with elimination half-life of approximately 1 h . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 38 nM (rat microsomal), 6.1 nM (human HEPG2)

Specifications

Sinónimos

CVT 12012; CVT12012 | AC-36268 | 2-Hydroxy-N-(2-(3-methyl-2-oxo-7-(((3-(trifluoromethyl)phenyl)methyl)amino)-1,2-dihydroquinoxalin-1-yl)ethyl)acetamide | 2-hydroxy-N-(2-(3-methyl-2-oxo-7-(3-(trifluoromethyl)benzylamino)quinoxalin-1(2H)-yl)ethyl)acetamide

Especificações e pureza

Moligand™,≥99%

Mecanismos bioquímicos e fisiológicos

CVT-12012 is a potent and orally bioavailable stearoyl-coA desaturase (SCD) inhibitor, with IC 50 s of 38 nM, 6.1 nM for rat microsomal and human HEPG2, respectively.

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.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC1=NC2=C(C=C(C=C2)NCC3=CC(=CC=C3)C(F)(F)F)N(C1=O)CCNC(=O)CO
• IUPAC Name: 2-hydroxy-N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
• InChIKey: HRAQDVZJYIAWOV-UHFFFAOYSA-N
• INCHI: 1S/C21H21F3N4O3/c1-13-20(31)28(8-7-25-19(30)12-29)18-10-16(5-6-17(18)27-13)26-11-14-3-2-4-15(9-14)21(22,23)24/h2-6,9-10,26,29H,7-8,11-12H2,1H3,(H,25,30)
• SMILES isoméricas: CC1=NC2=C(C=C(C=C2)NCC3=CC(=CC=C3)C(F)(F)F)N(C1=O)CCNC(=O)CO
• CAS alternativo: 1018675-35-8
• PubChem CID: 25195516
• Peso molecular: 434.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Trifluoromethylbenzenes Benzylamines Phenylmethylamines Aralkylamines Secondary alkylarylamines Pyrazines Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Organofluorides Carbonyl compounds Primary alcohols Hydrocarbon derivatives Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Quinoxaline - Benzylamine - Phenylmethylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrazine - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - Carbonyl group - Organic nitrogen compound - Organic oxide - Alcohol - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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)

SCD Tchem Acyl-CoA desaturase (1 Activities)

Discover Target: SCD

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

Caco-2 (12174 Activities)

Explore this target

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

SCD Tchem Acyl-CoA desaturase (1011 Activities)

Discover Target: SCD

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

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Scd1 Acyl-CoA desaturase 1 (506 Activities)

Discover Target: Scd1

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

Fads2 Fatty acid desaturase 2 (2 Activities)

Discover Target: Fads2

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

Fads1 Fatty acid desaturase 1 (2 Activities)

Discover Target: Fads1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 125 mg/mL (287.75 mM; Need ultrasonic)
• Peso molecular: 434.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 434.157 Da
• Monoisotopic Mass: 434.157 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 685.000
• 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