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Octreotide acetate , Somatostatin receptor agonist, CAS No.760176-26-9, Somatostatin receptor agonist
Basic Description
Synonyms
Octreotide acetate | Octreotide acetate [USAN:JAN] | UNII-75R0U2568I | Q27266405 | MFCD08277638 | OCTREOIDE ACETATE | L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,
Action Type
AGONIST
Mechanism of action
Somatostatin receptor agonist
Taxonomic Classification
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 Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives Aralkylamines Substituted pyrroles Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Organic disulfides Lactams Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Organic oxides
Molecular Framework
Not available
Substituents
Alpha-oligopeptide - Cyclic alpha peptide - Phenylalanine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole or derivatives - Indole - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxamide group - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Organic disulfide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Primary alcohol - Primary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
acetic acid;(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-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-1,2-dithia-5,8,11,14,17-pentazacycloicosa
INCHI
InChI=1S/C49H66N10O10S2.C2H4O2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;1-2(
InChIKey
XQEJFZYLWPSJOV-XJQYZYIXSA-N
Smiles
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O.CC(=O)O
Isomeric SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O.CC(=O)O
PubChem CID
6917964
Molecular Weight
1079.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
1079.300 g/mol
XLogP3
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
16
Rotatable Bond Count
17
Exact Mass
1078.46 Da
Monoisotopic Mass
1078.46 Da
Topological Polar Surface Area
420.000 Ų
Heavy Atom Count
75
Formal Charge
0
Complexity
1780.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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