For research use only. Not for therapeutic Use.
Lib2-1, a macrocyclic peptide, is an IL-17C/IL-17RE interaction inhibitor. Lib2-1 can be used for autoimmune and inflammatory diseases research[1].
| Catalog Number | I040396 |
| CAS Number | 2983116-47-6 |
| Synonyms | 2-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-[(2-amino-2-oxoethyl)carbamoyl]-36-[(2S)-butan-2-yl]-24-(hydroxymethyl)-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-27-methyl-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]acetic acid |
| Molecular Formula | C81H108N18O23S |
| Purity | ≥95% |
| InChI | InChI=1S/C81H108N18O23S/c1-8-43(6)69-81(122)97-59(30-48-15-23-53(104)24-16-48)77(118)95-58(29-47-13-21-52(103)22-14-47)74(115)88-44(7)70(111)98-62(37-100)80(121)93-55(26-42(4)5)75(116)94-56(27-45-9-17-50(101)18-10-45)72(113)86-35-65(106)89-61(32-68(109)110)78(119)92-54(25-41(2)3)71(112)85-36-66(107)91-63(73(114)84-34-64(82)105)38-123-39-67(108)90-57(28-46-11-19-51(102)20-12-46)76(117)96-60(79(120)99-69)31-49-33-83-40-87-49/h9-24,33,40-44,54-63,69,100-104H,8,25-32,34-39H2,1-7H3,(H2,82,105)(H,83,87)(H,84,114)(H,85,112)(H,86,113)(H,88,115)(H,89,106)(H,90,108)(H,91,107)(H,92,119)(H,93,121)(H,94,116)(H,95,118)(H,96,117)(H,97,122)(H,98,111)(H,99,120)(H,109,110)/t43-,44-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-/m0/s1 |
| InChIKey | GYEUKUWPMQEUMQ-OROZPHLRSA-N |
| SMILES | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC=N2)CC3=CC=C(C=C3)O)C(=O)NCC(=O)N)CC(C)C)CC(=O)O)CC4=CC=C(C=C4)O)CC(C)C)CO)C)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O |
| Reference | [1]. Silong Zhai, et al. PepScaf: Harnessing Machine Learning with In Vitro Selection toward De Novo Macrocyclic Peptides against IL-17C/IL-17RE Interaction. J Med Chem. 2023 Aug 24;66(16):11187-11200. |
