CI 988 - Moligand™,≥98% , Cholecystokinin B receptor antagonist, CAS No.130332-27-3, Cholecystokinin B receptor antagonist

CAS: 130332-27-3 Cat. No.: C288652 Fórmula: C₃₅H₄₂N₄O₆ Peso molecular: 614.73

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-2637PDX9SI | BDBM50230678 | GTPL873 | CI988 | CI-988 | DTXSID701099873 | PD-134308 | CI 988 | 2637PDX9SI | CID 108187 | SCHEMBL6895780 | 2H-Isoindole-2-carboxylic acid,3-dihydro-1,3-dioxo-, ethyl ester | BUTANOIC ACID, 4-(((1R)-2-(((2R)-3-(1H-INDOL-3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

UNII-2637PDX9SI | BDBM50230678 | GTPL873 | CI988 | CI-988 | DTXSID701099873 | PD-134308 | CI 988 | 2637PDX9SI | CID 108187 | SCHEMBL6895780 | 2H-Isoindole-2-carboxylic acid,3-dihydro-1,3-dioxo-, ethyl ester | BUTANOIC ACID, 4-(((1R)-2-(((2R)-3-(1H-INDOL-3

Especificaciones y pureza

Moligand™,≥98%

Mecanismos bioquímicos y fisiológicos

Potent and selective CCK2(CCK-B) receptor antagonist that displays ~ 1600-fold selectivity over CCK1receptors (IC50values are 1.7 and 2717 nM for CCK2and CCK1respectively). Has negligible affinity at a range of other binding sites (IC50> 10μM). Exhibits a

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Cholecystokinin B receptor antagonist

Pureza

≥98%

Propiedades del producto

ALogP

4.3

Nombres e identificadores

Pubchem Sid

528763736

Sonrisas canónicas

CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

IUPAC Name

4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

InChIKey

FVQSSYMRZKLFDR-ZABPBAJSSA-N

INCHI

1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1

Isómeros SMILES

C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

Peso molecular

614.73

Reaxy-Rn

4289826

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4289826&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acid amides 3-alkylindoles Substituted pyrroles N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Triptan - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Substituted pyrrole - Fatty acyl - Benzenoid - Heteroaromatic compound - Pyrrole - Carbamic acid ester - Carbonic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Objetivos asociados (humanos)

CCKAR Tclin Cholecystokinin receptor type A (1 Activities)

Discover Target: CCKAR

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

CCKBR Tclin Gastrin/cholecystokinin type B receptor (2 Activities)

Discover Target: CCKBR

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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 61.47, Max Conc. mM: 100
• Peso molecular: 614.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 614.31 Da
• Monoisotopic Mass: 614.31 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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