Zopolrestat - Moligand™,≥98% , CAS No.110703-94-1

CAS: 110703-94-1 Cat. No.: Z614985 Fórmula: C₁₉H₁₂F₃N₃O₃S Peso molecular: 419.38 Número EC: 682-922-9 PubChem CID: 1613

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

DTXSID80149365 | ZST | Q27089300 | SMR002529706 | 1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]- | 1-Phthalazineaceticacid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]- | 3,4-dihydro-4-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Especificaciones

Sinónimos

DTXSID80149365 | ZST | Q27089300 | SMR002529706 | 1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]- | 1-Phthalazineaceticacid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]- | 3,4-dihydro-4-

Especificaciones y pureza

Moligand™,≥98%

Mecanismos bioquímicos y fisiológicos

Zopolrestat (CP73850) is a potent aldose reductase (AR) inhibitor with an IC50 of 3.1 nM. Zopolrestat is used for the research of diabetic complications.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Protected from light

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

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528770923

Sonrisas canónicas

C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

IUPAC Name

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

InChIKey

BCSVCWVQNOXFGL-UHFFFAOYSA-N

INCHI

1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

Isómeros SMILES

C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

WGK Alemania

3

PubChem CID

1613

Peso molecular

419.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Benzothiazoles Pyridazinones Benzenoids Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - 1,3-benzothiazole - Pyridazinone - Pyridazine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
• External Descriptors: organofluorine compound - benzothiazoles - phthalazines

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)

GLO1 Tchem Lactoylglutathione lyase (1 Activities)

Discover Target: GLO1

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

AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (1 Activities)

Discover Target: AKR1B10

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

AKR1B1 Tclin Aldose reductase (21 Activities)

Discover Target: AKR1B1

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

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

AKR1A1 Tchem Aldehyde reductase (91 Activities)

Discover Target: AKR1A1

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

SORD Tchem Sorbitol dehydrogenase (133 Activities)

Discover Target: SORD

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

Homo sapiens (32628 Activities)

Explore this target

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

AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (300 Activities)

Discover Target: AKR1B10

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

Objetivos asociados (no humanos)

Glo1 Glyoxalase I (4 Activities)

Discover Target: Glo1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Akr1c21 Aldo-keto reductase family 1 member C21 (12 Activities)

Discover Target: Akr1c21

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 419.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 419.055 Da
• Monoisotopic Mass: 419.055 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 702.000
• 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