Edotreotide , CAS No.204318-14-9

CAS: 204318-14-9 Cat. No.: E668096 Molecular Weight: 1421.6 PubChem CID: 158782

Synonyms

Edotreotide | DOTATOC | SMT-487 | SMT 487 | SMT487 | U194AS08HZ | 173606-11-6 | Edotreotide [USAN] | Edotreotide [USAN:INN] | UNII-U194AS08HZ | DOTA-TOC | N-Acetyl-Lys-Octreotide | EDOTREOTIDE [MI] | EDOTREOTIDE [INN] | RZHKDBRREKOZEW-AAXZNHDCSA-N | DTXSI

Storage

Room temperature

Specifications

Synonyms

Edotreotide | DOTATOC | SMT-487 | SMT 487 | SMT487 | U194AS08HZ | 173606-11-6 | Edotreotide [USAN] | Edotreotide [USAN:INN] | UNII-U194AS08HZ | DOTA-TOC | N-Acetyl-Lys-Octreotide | EDOTREOTIDE [MI] | EDOTREOTIDE [INN] | RZHKDBRREKOZEW-AAXZNHDCSA-N | DTXSI

Storage

Room temperature

Product Properties

• ALogP: -7.2

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=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O
• IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
• INCHI: 1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1
• 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=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O
• PubChem CID: 158782
• Molecular Weight: 1421.6

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 Amphetamines and derivatives 3-alkylindoles Alpha amino acids Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Fatty amides Heteroaromatic compounds Lactams Amino acids Organic disulfides Secondary alcohols Secondary carboxylic acid amides Trialkylamines Carboxylic acids Azacyclic compounds Primary alcohols Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Phenylalanine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Amphetamine or derivatives - Indole or derivatives - Indole - Tricarboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Fatty amide - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Organic disulfide - Amino acid - Tertiary amine - Tertiary aliphatic amine - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid - Primary alcohol - Organic oxygen compound - Primary amine - Carbonyl group - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - 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)

SSTR2 Tclin Somatostatin receptor type 2 (1 Activities)

Discover Target: SSTR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)

Discover Target: SSTR2

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

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)

Discover Target: SSTR4

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

Associated Targets(non-human)

Sstr5 Somatostatin receptor 5 (112 Activities)

Discover Target: Sstr5

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

Sstr1 Somatostatin receptor 1 (1 Activities)

Discover Target: Sstr1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 1421.600 g/mol
• XLogP3: -7.200
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 26
• Exact Mass: 1420.62 Da
• Monoisotopic Mass: 1420.62 Da
• Topological Polar Surface Area: 531.000 Ų
• Heavy Atom Count: 99
• Formal Charge: 0
• Complexity: 2620.000
• 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: 1