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CHEBI:176977 - L-779976

ChEBI IDCHEBI:176977
ChEBI NameL-779976
Stars
DefinitionA member of the class of indoles that is (βS)-β-methyl-D-tryptophan in which the primary amino group undergoes formal condensation with the carboxy group of 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxylic acid and the carboxy group undegoes formal condensation with the amino group of (1R,3S)-cyclohexane-1,3-diyldimethanamine. It is a selective nonpeptidic agonist of the somatostatin subtype-2 (SST2) receptor with Ki of 0.05 nM.
Last Modified5 August 2021
SubmitterSandra Orchard
DownloadsMolfile
FormulaC33H43N7O3
Net Charge0
Average Mass585.753
Monoisotopic Mass585.34274
SMILESC[C@@H](c1cnc2ccccc12)[C@@H](NC(=O)N1CCC(n2c(=O)nc3ccccc32)CC1)C(=O)NC[C@@H]1CCC[C@H](CN)C1
InChIInChI=1S/C33H43N7O3/c1-21(26-20-35-27-10-3-2-9-25(26)27)30(31(41)36-19-23-8-6-7-22(17-23)18-34)38-32(42)39-15-13-24(14-16-39)40-29-12-5-4-11-28(29)37-33(40)43/h2-5,9-12,20-24,30,35H,6-8,13-19,34H2,1H3,(H,36,41)(H,37,43)(H,38,42)/t21-,22-,23+,30+/m0/s1
InChIKeyDDVPVAOEMZRZQU-CXDLDTBJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
somatostatin receptor agonist  An agonist that binds to and activates somatostatin receptors.
Application:
neuroprotective agent  Any compound that can be used for the treatment of neurodegenerative disorders.
ChEBI Ontology
Outgoing Relation(s)
L-779976 (CHEBI:176977) has role neuroprotective agent (CHEBI:63726)
L-779976 (CHEBI:176977) has role somatostatin receptor agonist (CHEBI:177023)
L-779976 (CHEBI:176977) is a benzimidazoles (CHEBI:22715)
L-779976 (CHEBI:176977) is a indoles (CHEBI:24828)
L-779976 (CHEBI:176977) is a piperidinecarboxamide (CHEBI:48592)
L-779976 (CHEBI:176977) is a primary amino compound (CHEBI:50994)
L-779976 (CHEBI:176977) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
(βS)-N-{[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}-β-methyl-Nα-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]carbonyl}-D-tryptophanamide
Synonyms  Source
L779976ChemIDplus
L 779,976ChemIDplus
L 779976ChemIDplus
L-779,976ChEBI
N-[(2R,3S)-1-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxamideIUPAC
Manual XrefsDatabases
8048835ChemSpider
Registry NumbersSources
CAS:214770-19-1ChemIDplus
Citations