FR 122047 hydrochloride - Moligand™, ≥98%(HPLC) , Inhibitor of COX-1, CAS No.130717-51-0, Inhibitor of COX-1

CAS: 130717-51-0 Cat. No.: F288336 Peso molecular: 459.99

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone hydrochloride | 4-amino-1-[2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]pyrimidin-2(1H)-one | Q27077728 | 1-[[4,5-bis(4-me

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

[4, 5-bis(4-methoxyphenyl)-1, 3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone hydrochloride | 4-amino-1-[2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]pyrimidin-2(1H)-one | Q27077728 | 1-[[4, 5-bis(4-me

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Selective cyclooxygenase-1 (COX-1) inhibitor (IC50values are 0.028 and 65μM for COX-1 and COX-2 respectively). Antiplatelet, analgesic and anti-inflammatory following oral administrationin vivo.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of COX-1

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC.Cl
• IUPAC Name: [4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• InChIKey: YWMAVHIKOAOSFM-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O3S.ClH/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
• Isómeros SMILES: CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC.Cl
• Peso molecular: 459.99
• Reaxy-Rn: 6836418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6836418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides 2,4,5-trisubstituted thiazoles N-methylpiperazines Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Phenoxy compound - Methoxybenzene - Thiazolecarboxamide - Phenol ether - Anisole - 2,4,5-trisubstituted 1,3-thiazole - N-alkylpiperazine - N-methylpiperazine - Alkyl aryl ether - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
• 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

Objetivos asociados (humanos)

PTGS1 Tclin Prostaglandin G/H synthase 1 (1 Activities)

Discover Target: PTGS1

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

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 4.6, Max Conc. mM: 10
• Peso molecular: 460.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 459.138 Da
• Monoisotopic Mass: 459.138 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 556.000
• 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