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

CAS: 130332-27-3 Cat. No.: C288652 分子式: C₃₅H₄₂N₄O₆ 分子量: 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

同義語

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

仕様と純度

Moligand™,≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Cholecystokinin B receptor antagonist

純度

≥98%

製品の性質

ALogP

4.3

名前と識別子

パブケム・シド

528763736

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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)

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 61.47, Max Conc. mM: 100
• 分子量: 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