Dopastatin , Somatostatin receptor 5 agonist, CAS No.778630-77-6, Somatostatin receptor 5 agonist

CAS: 778630-77-6 Cat. No.: D671368 Formula: C₈₆H₁₁₆N₁₆O₁₂S₄ Molecular Weight: 1694.2 PubChem CID: 154584814

Synonyms

Onzigolide | CHEMBL4650342 | BIM-23A760 | TBR-760 | HY-P3294 | L32IM11DV4 | L-THREONINAMIDE, N2,N6-BIS(2-((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2-

Storage

Room temperature

Specifications

Synonyms

Onzigolide | CHEMBL4650342 | BIM-23A760 | TBR-760 | HY-P3294 | L32IM11DV4 | L-THREONINAMIDE, N2,N6-BIS(2-((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2-

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Somatostatin receptor 5 agonist

Product Properties

ALogP

7.4

Names and Identifiers

Canonical Smiles

CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSCC(=O)NCCCCC(C(=O)NC5CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CCCCN)CC)C(=O)NC(C(C)O)C(=O)N)NC(=O)CSCC9CC1C(CC2=CNC3=CC=CC1=C23)N(C9)CCC

IUPAC Name

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2,6-bis[[2-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]hexanoyl]amino]-7-ethyl-16-[(4-hydro

InChIKey

WLBJBODHTIKYSL-JFPOTJHNSA-N

INCHI

1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)

Isomeric SMILES

CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSCC(=O)NCCCC[C@H](C(=O)N[C@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC5=O)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CCCCN)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)CSC[C@@H]9C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)N(C9)CCC

PubChem CID

154584814

Molecular Weight

1694.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Indoloquinolines Ergoline and derivatives Benzoquinolines Pyrroloquinolines N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides 3-alkylindoles Isoindoles and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Piperidines N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Organic disulfides Lactams Sulfenyl compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Indoloquinoline - Ergoline skeleton - Benzoquinoline - Pyrroloquinoline - N-acyl-alpha amino acid or derivatives - Macrolactam - Alpha-amino acid amide - 3-alkylindole - Quinoline - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Alkaloid or derivatives - Isoindole or derivatives - Indole or derivatives - Indole - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Fatty acyl - Benzenoid - Substituted pyrrole - Piperidine - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Organic disulfide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y