AT-007 - ≥98% , CAS No.2170729-29-8

CAS: 2170729-29-8 Cat. No.: A412558 Fórmula: C₁₇H₁₀F₃N₃O₃S₂ Peso molecular: 425.4 Número CE: 986-118-1

GRAU & PUREZA ≥98%

Synonyms

EX-A3180 | Gavorestat | MFCD32263046 | ZB1621 | C17H10F3N3O3S2 | AT007 | AT-007 | AKOS037649079 | SCHEMBL19747408 | BS-16512 | D81255 | UNII-6JLQ8K35KK | Govorestat | HY-129586 | 2170729-29-8 | 2-(4-Oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

AT-007 is an orally active central nervous system (CNS) penetrant inhibitor of Aldose Reductase. AT-007 is used for the treatment of Galactosemia with IC50 of 100 pM.

Especificações

Sinónimos

EX-A3180 | Gavorestat | MFCD32263046 | ZB1621 | C17H10F3N3O3S2 | AT007 | AT-007 | AKOS037649079 | SCHEMBL19747408 | BS-16512 | D81255 | UNII-6JLQ8K35KK | Govorestat | HY-129586 | 2170729-29-8 | 2-(4-Oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

AT-007 is an orally active central nervous system (CNS) penetrant inhibitor of Aldose Reductase. AT-007 is used for the treatment of Galactosemia with IC50 of 100 pM.

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.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528763163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763163

Sorrisos canónicos

C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O

IUPAC Name

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

InChIKey

ORQGHAJIWGGFJK-UHFFFAOYSA-N

INCHI

1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

SMILES isoméricas

C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O

Peso molecular

425.4

Reaxy-Rn

32555931

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32555931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Thieno[3,4-d]pyridazines Pyridazinones Benzenoids Thiophenes Thiazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridazine - Thieno[3,4-d]pyridazine - 1,3-benzothiazole - Pyridazinone - Benzenoid - Pyridazine - Heteroaromatic compound - Thiophene - Thiazole - Azole - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Propriedades químicas e físicas

• Peso molecular: 425.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 425.012 Da
• Monoisotopic Mass: 425.012 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 690.000
• 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