ML224 - Moligand™,≥99% , CAS No.1338824-21-7

CAS: 1338824-21-7 Cat. No.: M651548 Peso molecular: 525.59 PubChem CID: 50897809

GRADE & PURITY Moligand™, ≥99%

Synonyms

NCGC00242364 | ANTAG3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

ML224 (NCGC00242364) is a selective TSHR antagonist with an IC 50 value of 2.1 µM. ML224 can be used in the study of Graves' disease and other thyroid disorders.

In Vitro

ML224 (0.001-100 μM; 20 min) exhibits half-maximal inhibitory doses of 2.1 μM for TSHR and greater than 30 μM for LH and FSH receptors in human embryonic kidney 293 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: Human embryonic kidney 293 cells (stably expressing TSHRs, LHRs, or FSHRs) Concentration: 0.001-100 µM Incubation Time: 20 min Result: Showed the IC 50 for stimulation by bovine TSH (1.8 nM) was 2.1 µM. Showed inhibition of LH and FSH stimulation was less than 15% for LH (1 nM) and less than 30% for FSH (1 nM) at 30 µM.

In Vivo

ANTAG3 (2 mg/mice; i.p. via osmotic pump; single daily for 3 days) lowers serum FT4 levels and thyroidal mRNAs for TPO and NIS in mice continuously stimulated by TRH . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Female BALB/c mice (8 to 13-week-old; ~18.7 g) . Dosage: 2 mg/mice Administration: Intraperitoneal injection via osmotic pump; single daily for 3 days Result: Lowered the levels of FT4 by 44%, and the levels of TPO and NIS mRNAs by 75% and 83%, respectively.

Form:Solid

IC50& Target:TSHR 2.1 μM (IC 50 ) LHR ＞30 μM (IC 50 ) FSHR ＞30 μM (IC 50 )

Specifications

Sinónimos

NCGC00242364 | ANTAG3

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

ML224 (NCGC00242364) is a selective TSHR antagonist with an IC 50 value of 2.1 µM. ML224 can be used in the study of Graves' disease and other thyroid disorders.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

ANTAGONIST

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
• IUPAC Name: N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
• InChIKey: BFTSWGYWHRJVNI-UHFFFAOYSA-N
• INCHI: 1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)
• Isómeros SMILES: CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
• PubChem CID: 50897809
• Términos de entrada MeSH: NCGC00242364
• Peso molecular: 525.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Acetanilides N-acetylarylamines m-Xylenes Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Secondary alkylarylamines Vinylogous amides Heteroaromatic compounds Furans Acetamides Tertiary carboxylic acid amides Lactams Amino acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Acetanilide - Anilide - N-acetylarylamine - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Xylene - M-xylene - Anisole - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Furan - Acetamide - Vinylogous amide - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Oxacycle - Carboxylic acid derivative - Ether - Azacycle - Secondary amine - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (190.26 mM; Need ultrasonic)
• Peso molecular: 525.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 525.226 Da
• Monoisotopic Mass: 525.226 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 829.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1