Octreotide acetate , Somatostatin receptor agonist, CAS No.760176-26-9, Somatostatin receptor agonist

CAS: 760176-26-9 Cat. No.: O671024 Molecular Weight: 1079.3 PubChem CID: 6917964

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]-,

Storage

Room temperature

Specifications

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]-,

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Somatostatin receptor agonist

Names and Identifiers

• Canonical 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
• 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
• InChIKey: XQEJFZYLWPSJOV-XJQYZYIXSA-N
• 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(
• 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

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 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 1079.300 g/mol
• 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

XLogP3

References

1. Wang Zhibang, Ma Xiaoting, Zhang Yanxin, Cao Jungang, Ma Changsheng, Wang Yingwu, Wei Zhonglin.  (2025)  Investigating the thermal behavior of octreotide acetate: a combined thermal analysis and mass spectrometry approach.  JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY,      [PMID:] [10.1007/s10973-025-15141-4]