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Substance Name: Linaclotide [USAN:INN]
RN: 851199-59-2
UNII: N0TXR0XR5X
InChIKey: KXGCNMMJRFDFNR-WDRJZQOASA-N

Note

  • An oral guanylate cyclase C agonist linaclotide; 14 amino acid peptide for the potential treatment of constipation-predominant irritable bowel syndrome and chronic idiopathic constipation.

Molecular Formula

  • C59-H79-N15-O23-S6

Molecular Weight

  • 1526.7531
 

Classification Code

  • Treatment of Irritable Bowel Syndrome with Constipation (IBS-C), Chronic Constipation and Other Gastrointestinal Disorders

Names and Synonyms

Name of Substance

  • Linaclotide
  • Linaclotide [USAN:INN]

Synonyms

  • ASP 0456
  • HSDB 8224
  • Linaclotide
  • Linzess
  • UNII-N0TXR0XR5X

Systematic Name

  • 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)

Registry Numbers

CAS Registry Number

  • 851199-59-2

FDA UNII

  • N0TXR0XR5X

System Generated Number

  • 0851199592

Structure Descriptors

InChI

1S/C59H79N15O21S6/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/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)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1

InChIKey

KXGCNMMJRFDFNR-WDRJZQOASA-N

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](Cc4ccc(cc4)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)Cc6ccc(cc6)O)CCC(=O)O