PD-1/PD-L1 Inhibitor 3 (trifluoroacetate salt)

PD-1/PD-L1 inhibitor 3 is a macrocyclic peptide inhibitor of the protein-protein interaction between programmed cell death protein 1 (PD-1) and PD-1 ligand (PD-L1). It inhibits the PD-1/PD-L1 interaction in a time-resolved FRET (TR-FRET) assay (IC50 = 9 nM).Formal Name: cyclic (1->14)-thioether N-(2-mercaptoacetyl)-L-phenylalanyl-N-methyl-L-alanyl-L-asparaginyl-L-prolyl-L-histidyl-L-leucyl-N-methylglycyl-L-tryptophyl-L-seryl-L-tryptophyl-N-methyl-L-norleucyl-N-methyl-L-norleucyl-L-arginyl-L-cysteinyl-glycinamide. Synonyms: Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 3. Molecular Formula: C89H126N24O18S . XCF3COOH. Formula Weight: 1852.2. Purity: >95%. Formulation: (Request formulation change), A solid. Solubility: 30% ACN/H2O: Soluble. SMILES: O=C(N([C@H](C(N([C@H](C(N[C@H](C(N[C@@H](CSCC(N[C@H](C(N([C@H](C(N[C@H](C(N1[C@](CCC1)([H])C(N[C@H](C(N[C@H](C(N(CC(N[C@H](C(N[C@H](C(N2)=O)CO)=O)CC3=CNC4=CC=CC=C34)=O)C)=O)CC(C)C)=O)CC5=CN=CN5)=O)=O)CC(N)=O)=O)C)C)=O)CC6=CC=CC=C6)=O)C(NCC(N)=O)=O)=O)CCCNC(N)=N)=O)CCCC)C)=O)CCCC)C)[C@@H]2CC7=CNC8=CC=CC=C78.OC(C(F)(F)F)=O. InChi Code: InChI=1S/C89H126N24O18S.C2HF3O2/c1-10-12-30-69-82(125)102-60(29-21-33-95-89(92)93)78(121)108-68(77(120)98-44-73(91)116)47-132-48-75(118)101-64(36-52-23-15-14-16-24-52)85(128)110(7)51(5)76(119)104-66(40-72(90)115)87(130)113-34-22-32-70(113)83(126)103-62(39-55-43-94-49-99-55)80(123)105-63(35-50(3)4)84(127)109(6)45-74(117)100-61(37-53-41-96-58-27-19-17-25-56(53)58)79(122)107-67(46-114)81(124)106-65(38-54-42-97-59-28-20-18-26-57(54)59)86(129)112(9)71(31-13-11-2)88(131)111(69)8,3-2(4,5)1(6)7/h14-20,23-28,41-43,49-51,60-71,96-97,114H,10-13,21-22,29-40,44-48H2,1-9H3,(H2,90,115)(H2,91,116)(H,94,99)(H,98,120)(H,100,117)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,92,93,95),(H,6,7)/t51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,/m0./s1. InChi Key: FQIGBWSJWDUSIQ-RLMBDXFBSA-N.