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

CAS: 1355612-71-3 Cat. No.: A412602 Molecular Weight: 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

Overview

Information

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

Specifications

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Aldose reductase inhibitor

Purity

≥99%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
• Molecular Weight: 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
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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