Basic information
- CAS
119719-11-8- Standard SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@@]2(O)OC[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O- InChIKey
FYSDQQZUTAKKQX-CULBQIHKSA-N- Molecular formula
- C61H86N10O20S2
- Average molar mass
- 1,343.5 g/mol
- Monoisotopic mass
- 1,342.54612752
Overview
structure given in first source; an Amadori compound of octreotide
Names & identifiers
- Preferred name
- Ilatreotide
- IUPAC
- (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
- English name
- SDZ CO 611
- Molecular formula
- C61H86N10O20S2
- Molecular weight
- 1343.53
Names & synonyms
Ilatreotide119719-11-8Sdz CO 611ilatreotidaSDZ-CO-611SDZ CO-611398F0EG823L-Cysteinamide, N-(1-deoxy-4-O-alpha-D-glucopyranosyl-D-fructopyranos-1-yl)-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))-ilatreotidumRefChem:147784Ilatreotide [INN]UNII-398F0EG823
Show more names
L-Cysteinamide, N-(1-deoxy-4-O-α-D-glucopyranosyl-D-fructopyranos-1-yl)-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, cyclic (2→7)-disulfide (9CI)
SCHEMBL2111506CHEMBL2104390SCHEMBL29509152DTXSID001365362HY-P2229DA-77768CS-0113972NS00121513
Database identifiers
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 538 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 23
- Heavy atoms
- 93
- Formal charge
- 0
- Complexity
- 2,410
Physicochemical properties
- FDA UNII
- 398 F0EG823 · 398F0EG823
Chemistry & industry
Applications
UsesIlatreotide (SDZ CO61), glycated somatostatin derivative, is a highly potent glycated analog of somatostatin with improved oral activity. Ilatreotide can suppress the fasting level and postprandial release of several gastrointestinal and pancreatic hormones. Ilatreotide can be used for the research of gastroenteropancreatic tumors[1][2][3].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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