AG-041R - Moligand™, ≥98% , Antagonist of CCK 2 receptor, CAS No.199800-49-2, Antagonist of CCK 2 receptor

CAS: 199800-49-2 Cat. No.: A338785 Molecular Weight: 544.64

GRADE & PURITY Moligand™, ≥98%

Synonyms

LS-83786 | AG 041R | GTPL901 | DTXSID40430968 | Q27074328 | CID 9807431 | NCGC00263225-01 | 2-[(3R)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide | MLS006010838 | J-012912 | AG041R | AG-041R | SMR004

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

The peptide hormone gastrin acts through G protein-coupled cholecystokinin-2 (CCKB) receptors to regulate cell proliferation, differentiation, apoptosis, and gene expression of gastrointestinal cells and exerts trophic effects on a number of gastric cance

Specifications

Synonyms

LS-83786 | AG 041R | GTPL901 | DTXSID40430968 | Q27074328 | CID 9807431 | NCGC00263225-01 | 2-[(3R)-1-(2, 2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide | MLS006010838 | J-012912 | AG041R | AG-041R | SMR004

Specifications & Purity

Moligand™, ≥98%

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 CCK 2 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764876
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764876
• Canonical Smiles: CCOC(CN1C2=CC=CC=C2C(C1=O)(CC(=O)NC3=CC=C(C=C3)C)NC(=O)NC4=CC=C(C=C4)C)OCC
• IUPAC Name: 2-[(3R)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
• InChIKey: KOLPMNSDISYEBU-WJOKGBTCSA-N
• INCHI: 1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)/t31-/m1/s1
• Isomeric SMILES: CCOC(CN1C2=CC=CC=C2[C@@](C1=O)(CC(=O)NC3=CC=C(C=C3)C)NC(=O)NC4=CC=C(C=C4)C)OCC
• Alternate CAS: 199800-49-2,159883-95-1
• MeSH Entry Terms: 3R-1-(2,2-diethoxyethyl)-3-((4-methylphenyl)aminocarbonylmethyl)-3-((4-methylphenyl)ureido)-indoline-2-one;AG-041R
• Molecular Weight: 544.64
• Reaxy-Rn: 13854796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13854796&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Alpha amino acids and derivatives Indoles and derivatives Anilides N-arylamides Toluenes Tertiary carboxylic acid amides Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - N-phenylurea - Indole or derivatives - Anilide - N-arylamide - Toluene - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Urea - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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)

CCKBR Tclin Gastrin/cholecystokinin type B receptor (1 Activities)

Discover Target: CCKBR

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

Chemical and Physical Properties

• Molecular Weight: 544.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 544.269 Da
• Monoisotopic Mass: 544.269 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 849.000
• 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