CTOP TFA - Moligand™, ≥95% , Antagonist of μ receptor, CAS No.103429-31-8, Antagonist of μ receptor

CAS: 103429-31-8 Cat. No.: C275118 Molecular Weight: 1062.28（free base）

GRADE & PURITY Moligand™, ≥95%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

CTOP TFA is a potent and highly selective μ-opioid receptor antagonist. CTOP TFA antagonizes the acute analgesic effect and hypermotility. CTOP TFA enhances extracellular dopamine levels in the nucleus accumbens. CTOP TFA dose-dependently enhances locomotor activity

Specifications

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Potent and highly selective μ opioid receptor antagonist (K d = 1.1 nM).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of μ receptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O
• IUPAC Name: N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• InChIKey: PZWWYAHWHHNCHO-UHFFFAOYSA-N
• INCHI: 1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)
• Isomeric SMILES: CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O
• Molecular Weight: 1062.28（free base）
• Reaxy-Rn: 24762271
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24762271&ln=

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 Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Substituted pyrroles Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Organic disulfides Lactams Primary carboxylic acid amides Secondary alcohols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen 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 - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Substituted pyrrole - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Amino acid or derivatives - Organic disulfide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Primary amine - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - 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)

OPRM1 Tclin Mu-type opioid receptor (0 Activities)

Discover Target: OPRM1

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

Chemical and Physical Properties

• Solubility: Soluble in water
• Molecular Weight: 1062.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 16
• Exact Mass: 1061.45 Da
• Monoisotopic Mass: 1061.45 Da
• Topological Polar Surface Area: 426.000 Ų
• Heavy Atom Count: 74
• Formal Charge: 0
• Complexity: 1930.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1