Ketcher 03102111102D 1 1.00000 0.00000 0 35 37 0 1 0 999 V2000 10.8185 -11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5506 -11.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 -12.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8185 -13.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8185 -14.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -14.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0864 -14.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0864 -13.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -12.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8185 -10.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -11.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4166 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 -11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 -10.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1486 -9.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0147 -10.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0147 -11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1486 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4166 -12.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8807 -9.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7467 -10.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6127 -9.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4787 -10.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3447 -9.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2107 -10.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2107 -11.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3447 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4787 -11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0768 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4166 -9.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8807 -11.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.1486 -8.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0864 -11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -11.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 1 3 1 0 0 0 3 4 1 1 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 5 10 2 0 0 0 1 11 2 0 0 0 1 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 14 19 2 0 0 0 13 20 2 0 0 0 22 23 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 24 29 1 0 0 0 27 30 1 0 0 0 23 24 1 0 0 0 17 21 1 0 0 0 15 31 1 0 0 0 18 32 1 0 0 0 16 33 1 0 0 0 2 13 1 0 0 0 34 35 1 0 0 0 12 34 1 0 0 0 M END > CHEBI:167630 > JTE-607 free base > A secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. > 3 > N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl ester; JTE-607 (free base); ethyl (2S)-2-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamido}-3-phenylpropanoate > ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl}-L-phenylalaninate > C25H31Cl2N3O5 > 524.440 > 523.16408 > 0 > CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O > InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)/t20-/m0/s1 > IPSSXIMJJXSJQB-FQEVSTJZSA-N > 188791-71-1 > 188791-71-1 > 10493164; 15044056; 15280441 $$$$