CAS 877617-46-4

Benzamide, N-[(1S)-1-(aminocarbonyl)-4-[(2-fluoro-1-iminoethyl)amino]butyl]-, 2,2,2-trifluoroacetate (1:1)

Description:

Benzamide, N-[(1S)-1-(aminocarbonyl)-4-[(2-fluoro-1-iminoethyl)amino]butyl]-, 2,2,2-trifluoroacetate (1:1) is a complex organic compound characterized by its structural components, which include a benzamide moiety and a trifluoroacetate group. The presence of the aminocarbonyl and fluoroiminoethyl groups suggests potential biological activity, possibly as a pharmaceutical agent. The trifluoroacetate component may enhance solubility and stability in various solvents, making it suitable for biological assays. This compound is likely to exhibit polar characteristics due to the presence of multiple functional groups, which can influence its interactions with biological targets. Additionally, the stereochemistry indicated by the (1S) configuration suggests specific spatial arrangements that could affect its pharmacodynamics and pharmacokinetics. Overall, this compound's unique structure may contribute to its potential applications in medicinal chemistry, particularly in the development of targeted therapies. However, detailed studies would be necessary to fully elucidate its properties and biological effects.

Formula: C₁₆H₂₀F₄N₄O₄

InChI: InChI=1S/C14H19FN4O2.C2HF3O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;3-2(4,5)1(6)7/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21);(H,6,7)/t11-;/m0./s1

InChI key: InChIKey=RJYLIKJNBRPBOO-MERQFXBCSA-N

SMILES: C(N[C@@H](CCCNC(CF)=N)C(N)=O)(=O)C1=CC=CC=C1.C(C(O)=O)(F)(F)F

Synonyms:

• Benzamide, N-[(1S)-1-(aminocarbonyl)-4-[(2-fluoro-1-iminoethyl)amino]butyl]-, 2,2,2-trifluoroacetate (1:1)
• Benzamide, N-[(1S)-1-(aminocarbonyl)-4-[(2-fluoro-1-iminoethyl)amino]butyl]-, mono(trifluoroacetate)
• F-Amidine trifluoroacetate
• RJYLIKJNBRPBOO-MERQFXBCSA-N
• F-Amidine (trifluoroacetate salt)

F-Amidine TFA

CAS: 877617-46-4

F-amidine is a selective inhibitor of protein arginine deiminases (PADs), specifically targeting PAD1 and PAD4 with in vitro IC50 values of 29.5, 350, and 21.6 µM for PAD1, PAD3, and PAD4, respectively. It irreversibly inactivates all four PAD subtypes by covalently modifying an active site cysteine crucial for enzymatic activity, with kinact/KI values of 2,800, 380, 170, and 3,000 M^-1min^-1. Additionally, F-amidine demonstrates cytotoxicity against HL-60, MCF-7, and HT-29 cancer cell lines, with IC50s of 0.5, 0.5, and 1 μM, respectively.

Formula: C₁₄H₁₉FN₄O₂CF₃COOH

Color and Shape: Solid

Molecular weight: 408.4

Ref: TM-T84479