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 Formule: C₃₁H₃₆N₄O₅ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of CCK 2 receptor

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504764876

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764876

Sourires canoniques

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

Isomères 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

CAS alternatif

199800-49-2,159883-95-1

Termes d'entrée MeSH

3R-1-(2,2-diethoxyethyl)-3-((4-methylphenyl)aminocarbonylmethyl)-3-((4-methylphenyl)ureido)-indoline-2-one;AG-041R

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 199800-49-2, the molecular formula is C31H36N4O5, and the molecular weight is 544.64 g/mol. InChIKey KOLPMNSDISYEBU-WJOKGBTCSA-N.