CAS 1276537-19-9

1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-(phenyl-2,3,4,5,6-d5)-, sodium salt (1:2), (βR,δR)-

Description:

1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-(phenyl-2,3,4,5,6-d5)-, sodium salt (1:2), (βR,δR)- is a complex organic compound characterized by its multi-functional groups, including a pyrrole ring, hydroxyl groups, and a sodium salt formation. The presence of a fluorophenyl moiety suggests potential applications in medicinal chemistry, particularly in drug design, due to the influence of fluorine on biological activity and lipophilicity. The compound's structure indicates it may exhibit chiral properties, as denoted by the (βR,δR) configuration, which can affect its pharmacodynamics and pharmacokinetics. Additionally, the incorporation of deuterated phenyl groups may enhance its stability and alter its metabolic pathways. This compound's solubility and reactivity are likely influenced by the carboxylic acid and sodium salt functionalities, making it suitable for various chemical reactions and applications in research and development. Overall, its intricate structure suggests potential utility in pharmaceutical applications, particularly in targeting specific biological pathways.

Formula: C₃₃H₃₀D₅FN₂O₆·2Na

InChI: InChI=1S/C33H35FN2O6.2Na/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;;/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);;/t24-,25-;;/m1../s1/i3D,4D,5D,8D,9D;;

InChI key: InChIKey=PHPNGTLECYYRGU-SZNAXHTISA-N

SMILES: C(NC1=C(O)C=CC=C1)(=O)C=2C(=C(N(CC[C@H](C[C@H](CC(O)=O)O)O)C2C(C)C)C3=CC=C(F)C=C3)C4=C(C(=C(C(=C4[2H])[2H])[2H])[2H])[2H].[Na]

Synonyms:

• 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-(phenyl-2,3,4,5,6-d5)-, sodium salt (1:2), (βR,δR)-

2-Hydroxy Atorvastatin-d5 Sodium Salt

Controlled Product

CAS: 1276537-19-9

Applications A deuterated metabolite of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.
References Smith, S., et al.: Am. J. Cardiol., 80, 10H (1997), Jacobsen, W., et al.: Drug Metab. Dispos., 28, 1369 (2000), Istvan, E., et al.: Science, 292, 1160 (2001), Tabernero, L., et al.: J. Biol. Chem., 278, 19933 (2003), Bratton, L., et al.: Bioorg. Med. Chem., 15, 5576 (2007),

Formula: C₃₃₂H₅H₂₈FN₂O₆·2Na

Color and Shape: Neat

Molecular weight: 623.63

Ref: TR-H828952