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

CAS: 130332-27-3 Cat. No.: C288652 Summenformel: C₃₅H₄₂N₄O₆ Molekulargewicht: 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

Synonyme

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

Spezifikationen & Reinheit

Moligand™,≥98%

Biochemische und physiologische Mechanismen

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

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Cholecystokinin B receptor antagonist

Reinheit

≥98%

Produkteigenschaften

ALogP

4.3

Namen und Kennungen

Pubchem Sid

528763736

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

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
    • Klasse Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 61.47, Max Conc. mM: 100
• Molekulargewicht: 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