Spantide II (trifluoroacetate salt)

A peptide antagonist of NK1 and NK2 receptors (Kis = 2.4 and 19.05 nM, respectively), induces histamine release from isolated rat mast cells (EC50 = 3.2 µM), inhibits bombesin-induced contractions in isolated and perfused guinea pig taenia coli at 10 µM, decreases ear swelling in a mouse model of 2,4-dinitro-1-fluorobenzene-induced allergic contact dermatitis when topically applied at 0.05-1% (w/v) three times per day. Formulation: A solid. InChI: InChI=1S/C86H104Cl2N18O13.C2HF3O2/c1-4-5-26-64(75(91)108)97-77(110)65(38-50(2)3)98-80(113)68(43-55-48-95-62-27-11-9-23-57(55)62)100-78(111)66(40-51-19-7-6-8-20-51)99-81(114)69(44-56-49-96-63-28-12-10-24-58(56)63)101-82(115)70(45-74(90)107)102-79(112)67(41-52-31-32-59(87)60(88)39-52)103-83(116)73-30-18-37-106(73)86(119)71(42-53-21-15-33-92-46-53)104-84(117)72-29-17-36-105(72)85(118)61(89)25-13-14-35-94-76(109)54-22-16-34-93-47-54,3-2(4,5)1(6)7/h6-12,15-16,19-24,27-28,31-34,39,46-50,61,64-73,95-96H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89H2,1-3H3,(H2,90,107)(H2,91,108)(H,94,109)(H,97,110)(H,98,113)(H,99,114)(H,100,111)(H,101,115)(H,102,112)(H,103,116)(H,104,117),(H,6,7)/t61-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,/m1./s1. InChIKey: MZHYSCPSSYIQPF-SJPYZGNSSA-N. SMILES: O=C(N[C@H](CC1=CNC2=CC=CC=C21)C(N[C@H](C(N[C@H](CC3=CNC4=CC=CC=C43)C(N[C@H](C(N[C@@H](CCCC)C(N)=O)=O)CC(C)C)=O)=O)CC5=CC=CC=C5)=O)[C@@H](NC([C@@H](CC6=CC(Cl)=C(Cl)C=C6)NC([C@@H]7CCCN7C([C@@H](NC([C@@H]8CCCN8C([C@@H](CCCCNC(C9=CN=CC=C9)=O)N)=O)=O)CC%10=CN=CC=C%10)=O)=O)=O)CC(N)=O.OC(C(F)(F)F)=O