AT-001 - ≥99% , Aldose reductase inhibitor, CAS No.1355612-71-3, Aldose reductase inhibitor

CAS: 1355612-71-3 Cat. No.: A412602 Summenformel: C₁₇H₁₀F₃N₅O₃S Molekulargewicht: 421.35

GRADE & PURITY ≥99%

Synonyms

Caficrestat | 2-(8-Oxo-7-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid | AT 001 [WHO-DD] | CAFICRESTAT [INN] | EX-A4257 | Pyrazino[2,3-d]pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-[[5-(trifluorom

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

AT-001 (Aldose reductase-IN-1) is an aldose reductase inhibitor with IC50 of 28.9 pM.

Specifications

Synonyme

Caficrestat | 2-(8-Oxo-7-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid | AT 001 [WHO-DD] | CAFICRESTAT [INN] | EX-A4257 | Pyrazino[2,3-d]pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-[[5-(trifluorom

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

AT-001 (Aldose reductase-IN-1) is an aldose reductase inhibitor with IC50 of 28.9 pM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Aldose reductase inhibitor

Reinheit

≥99%

Produkteigenschaften

• ALogP: 2.3

Namen und Kennungen

• Pubchem Sid: 528763162
• Kanonisches Lächeln: C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
• IUPAC Name: 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
• InChIKey: YRGPAXAVTDMKDK-UHFFFAOYSA-N
• INCHI: 1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
• Isomere SMILES: C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
• Molekulargewicht: 421.35
• Reaxy-Rn: 22214568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22214568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Pyridazinones Pyrazines Benzenoids Thiazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Pyridazinone - Pyrazine - Pyridazine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 421.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 421.046 Da
• Monoisotopic Mass: 421.046 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 706.000
• 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