TCS 1102 - Moligand™, ≥98%(HPLC) , Antagonist of OX 1 receptor;Antagonist of OX 2 receptor, CAS No.916141-36-1, Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

CAS: 916141-36-1 Cat. No.: T287352 Molecular Weight: 470.59 PubChem CID: 11960895

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-[1,1'-Biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl-2-pyrrolidinedicarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:
TCS 1102 is a potent, dual orexin receptor antagonist (Ki values are 0.2 and 3 nM for OX2 and OX1 receptors respectively). IC50 value: 0.2 nM (Ki, OX2 receptor); 3 nM (Ki, OX1 receptor) ；Target: OX2 and OX1 receptor TCS-1102 (10 and 20 mg/kg, i.p.) were found to decrease fear and anxiety in rats 14 days after exposure to footshock.Furthermore, TCS-1102 (10 mg/kg, i.p.) was found to have anxiolytic effects that were specific for HR when tested in the elevated T-maze.

Specifications

Synonyms

N-[1, 1'-Biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl-2-pyrrolidinedicarboxamide

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, dual orexin receptor antagonist (Kivalues are 0.2 and 3 nM for OX2and OX1receptors respectively). Inhibits ADL-orexin B-mediated locomotion following i.p. administrationin vivoand blocksorexin-A mediated increases in feeding behaviour. Brain penet

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 OX 1 receptor;Antagonist of OX 2 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766843
• Canonical Smiles: CN1C2=CC=CC=C2N=C1SCC(=O)N3CCCC3C(=O)NC4=CC=CC=C4C5=CC=CC=C5
• IUPAC Name: (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
• InChIKey: YSBGRVXJEMSEQY-DEOSSOPVSA-N
• INCHI: 1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1
• Isomeric SMILES: CN1C2=CC=CC=C2N=C1SCC(=O)N3CCC[C@H]3C(=O)NC4=CC=CC=C4C5=CC=CC=C5
• PubChem CID: 11960895
• MeSH Entry Terms: N-(1,1'-biphenyl)-2-yl-1-(2-((1-methyl-1H-benzimidazol-2-yl)thio)acetyl-2-pyrrolidinedicarboxamide;TCS 1102;TCS1102
• Molecular Weight: 470.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Biphenyls and derivatives Anilides Benzimidazoles Pyrrolidinecarboxamides N-arylamides N-acylpyrrolidines Alkylarylthioethers N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Biphenyl - Benzimidazole - Anilide - Aryl thioether - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - N-arylamide - Pyrrolidine-2-carboxamide - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

HCRTR1 Tclin Orexin receptor type 1 (2 Activities)

Discover Target: HCRTR1

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

HCRTR2 Tclin Orexin receptor type 2 (3 Activities)

Discover Target: HCRTR2

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

SLC18A2 Tclin Synaptic vesicular amine transporter (118 Activities)

Discover Target: SLC18A2

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

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

HCRTR1 Tclin Orexin receptor 1 (5435 Activities)

Discover Target: HCRTR1

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

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)

Discover Target: HCRTR2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 Activities)

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

Plasma (328 Activities)

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Cerebrospinal fluid (288 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 47.06, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 47.06, Max Conc. mM: 100
• Molecular Weight: 470.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 470.178 Da
• Monoisotopic Mass: 470.178 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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