ATC 0175 hydrochloride - ≥98%(HPLC) , CAS No.510733-97-8

CAS: 510733-97-8 Cat. No.: A287527 Fórmula: C₂₃H₂₅F₂N₅O•HCl Peso molecular: 461.94 Número EC: 637-089-6 PubChem CID: 9934032

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS024457568 | ATC 0175 | ATC-00175 | N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride | Benzamide, N-(cis-4-((4-(dimethylamino)-2-quinazolinyl)amino)cyclohexyl)-3,4-difluoro-, hydrochloride (1:1) | UNII-43596

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

AKOS024457568 | ATC 0175 | ATC-00175 | N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride | Benzamide, N-(cis-4-((4-(dimethylamino)-2-quinazolinyl)amino)cyclohexyl)-3,4-difluoro-, hydrochloride (1:1) | UNII-43596

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent, selective and orally active melanin-concentrating hormone receptor 1 (MCH1) antagonist (IC50values are 13.5 and > 10000 nM for MCH1 and MCH2 receptors respectively). Exhibits anxiolytic and antidepressant activity in rodents. Also displays affinit

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

504765113

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765113

Sonrisas canónicas

CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)C4=CC(=C(C=C4)F)F.Cl

IUPAC Name

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride

InChIKey

HUUPKFUYSQNNLO-UHFFFAOYSA-N

INCHI

1S/C23H25F2N5O.ClH/c1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1H

Isómeros SMILES

CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)C4=CC(=C(C=C4)F)F.Cl

WGK Alemania

3

PubChem CID

9934032

Peso molecular

461.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrochlorides Organooxygen compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 4.62, Max Conc. mM: 10; Solvent:ethanol, Max Conc. mg/mL: 11.55, Max Conc. mM: 25
• Peso molecular: 461.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 461.179 Da
• Monoisotopic Mass: 461.179 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 601.000
• 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: 2

XLogP3

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 510733-97-8, the molecular formula is C23H25F2N5O?HCl, and the molecular weight is 461.94 g/mol. InChIKey HUUPKFUYSQNNLO-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.