FC131 TFA

• CAT Number: I046198
• CAS Number: 842166-42-1
• Molecular Formula: C38H48F3N11O8
• Molecular Weight: 843.85
• Purity: ≥95%
• Synonyms: 2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;2,2,2-trifluoroacetic acid
• InChI: InChI=1S/C36H47N11O6.C2HF3O2/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21;3-2(4,5)1(6)7/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42);(H,6,7)/t26-,27-,28-,29+;/m0./s1
• InChIKey: CJRFPYRTUCUEQI-UVHONZKJSA-N
• SMILES: C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O.C(=O)(C(F)(F)F)O

FC131 TFA is a CXCR4 antagonist, inhibits [125I]-SDF-1 binding to CXCR4, with an IC50 of 4.5 nM. Anti-HIV activity[1].

Reference

[1]. Tamamura H, et al. Stereoselective synthesis of [L-Arg-L/D-3-(2-naphthyl)alanine]-type (E)-alkene dipeptide isosteres and its application to the synthesis and biological evaluation of pseudopeptide analogues of the CXCR4 antagonist FC131. J Med Chem. 2005 Jan 27;48(2):380-91.
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