GR83074 (trifluoroacetate salt)

GR83074 is a peptide antagonist of the neurokinin-2 (NK2) receptor. It selectively inhibits neurokinin A-induced contractions in rat colon muscularis mucosae, which express NK2 receptors, over substance P-induced contractions in guinea pig ileum longitudinal smooth muscle strips, which express NK1 receptors (pKbs = 8.2 and 5.8, respectively). GR83074 (0.3 µmol/kg) inhibits neurokinin A-induced bronchoconstriction in guinea pigs. InChI: InChI=1S/C50H72N12O9.C2HF3O2/c1-6-7-19-35(41(51)63)57-45(67)39-22-14-25-61(39)47(69)40-23-15-26-62(40)46(68)38(27-31-16-9-8-10-17-31)59-44(66)37(28-32-29-55-34-20-12-11-18-33(32)34)58-42(64)30(2)56-43(65)36(21-13-24-54-48(52)53)60-49(70)71-50(3,4)5,3-2(4,5)1(6)7/h8-12,16-18,20,29-30,35-40,55H,6-7,13-15,19,21-28H2,1-5H3,(H2,51,63)(H,56,65)(H,57,67)(H,58,64)(H,59,66)(H,60,70)(H4,52,53,54),(H,6,7)/t30-,35-,36-,37+,38-,39-,40+,/m0./s1 InChIKey: IRCAIGPCPMZDKO-FFWYJSDESA-N SMILES: O=C(N1[C@H](CCC1)C(N2[C@@H](CCC2)C(N[C@H](C(N)=O)CCCC)=O)=O)[C@H](CC3=CC=CC=C3)NC([C@H](NC([C@H](C)NC([C@H](CCCNC(N)=N)NC(OC(C)(C)C)=O)=O)=O)CC4=CNC5=CC=CC=C45)=O.FC(F)(C(O)=O)F