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Linaclotide acetate

Linaclotide acetate is an oral guanylate cyclase C agonist linaclotide. It is 14 amino acid peptide for the potential treatment of constipation-predominant irritable bowel syndrome and chronic idiopathic constipation.

Designed for biological research and industrial applications, not intended for individual clinical or medical purposes.
Linaclotide acetate(CAS 851199-60-5)

CAT No: R1947

CAS No:851199-60-5

Synonyms/Alias:Linaclotide acetate;851199-60-5;MD-1100 acetate;MM-416775;UNII-NSF067KU1M;Linaclotide acetate [USAN];Linaclotide acetate (USAN);MD-1100;NSF067KU1M;MM 416775;L-Tyrosine, L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (1->6),(2->10),(5->13)-tris(disulfide), monoacetate (salt);CHEMBL3301676;DTXSID60583223;PUBCHEM_16158207;AKOS040733602;AT42588;FL65062;D06612;

Chemical Name:acetic acid;(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Custom Peptide Synthesis
cGMP Peptide
  • Registration of APIs
  • CMC information required for an IND
  • IND and NDA support
  • Drug master files (DMF) filing
M.F/Formula
C61H83N15O23S6
M.W/Mr.
1586.8
Sequence
One Letter Code:CCEYCCNPACTGCY
Three Letter Code:H-Cys(1)-Cys(2)-Glu-Tyr-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-Thr-Gly-Cys(3)-Tyr-OH.CH3CO2H
Appearance
Solid powder
Long-term Storage Conditions
Soluble in DMSO
InChI
InChI=1S/C59H79N15O21S6.C2H4O2/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29;1-2(3)4/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95);1H3,(H,3,4)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-;/m0./s1
InChI Key
KWFNVZFWXXEJKL-YZDVLOIKSA-N
Canonical SMILES
CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O.CC(=O)O
Isomeric SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O.CC(=O)O

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