CTAP - Moligand™, ≥95% , Antagonist of δ receptor;Antagonist of μ receptor, CAS No.103429-32-9, Antagonist of δ receptor;Antagonist of μ receptor

CAS: 103429-32-9 Cat. No.: C118803 Molecular Weight: 1104.3

GRADE & PURITY Moligand™, ≥95%

Synonyms

BDBM50020208 | (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-Amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimeth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Amino Acid Sequence Phe-Cys-Tyr-Trp-Arg-Thr-Pen-Thr-NH2

Specifications

Synonyms

BDBM50020208 | (4R, 7S, 10S, 13R, 16S, 19R)-N-[(2S, 3R)-1-Amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3, 3-dimeth

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Selective μ-opioid receptor antagonist.Potent and selective μ opioid receptor antagonist (1200-fold more selective vs . δ receptor). Blood-brain barrier permeable and active in vivo . Antagonizes antinociceptive effect.CTAP is a polypeptide antagonist pre

Storage

Store at -20°C

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 δ receptor;Antagonist of μ receptor

Note

This product is supplied in one (or more) pack size which is freeze dried. Therefore the contents may not be readily visible, as they can coat the bottom or walls of the vial. Please see our FAQs and information page for more details on handling. 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

• Pubchem Sid: 504765447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765447
• Canonical Smiles: CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)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: (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-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: OFMQLVRLOGHAJI-FGHAYEPSSA-N
• INCHI: 1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1
• Isomeric SMILES: C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
• WGK Germany: 3
• Molecular Weight: 1104.3
• Reaxy-Rn: 28052920
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28052920&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 Amphetamines and derivatives 3-alkylindoles 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Substituted pyrroles Fatty amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Guanidines Secondary alcohols Primary carboxylic acid amides Organic disulfides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• 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 - Aralkylamine - Phenol - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Fatty amide - Fatty acyl - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Guanidine - Secondary alcohol - Lactam - Primary carboxylic acid amide - Organic disulfide - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Primary amine - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Organonitrogen 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)

OPRD1 Tclin Delta-type opioid receptor (0 Activities)

Discover Target: OPRD1

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

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)

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Somatostatin receptor (3 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 1104.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 17
• Exact Mass: 1103.47 Da
• Monoisotopic Mass: 1103.47 Da
• Topological Polar Surface Area: 464.000 Ų
• Heavy Atom Count: 77
• Formal Charge: 0
• Complexity: 2060.000
• 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

References

1. Xuhong Li, Jing Wu, Xinwang Li, Jianjun Zhang.  (2023)  The effect of intraperitoneal and intra-RMTg infusions of CTAP on rats’ social interaction.  BEHAVIOURAL BRAIN RESEARCH,      [PMID:36764486] [10.1016/j.bbr.2023.114333]