CP-91149 - ≥99% , CAS No.186392-40-5

CAS: 186392-40-5 Cat. No.: E129719 分子式: C₂₁H₂₂ClN₃O₃ 分子量: 399.87 EC番号: 687-420-3

GRADE & PURITY ≥99%

Synonyms

5-Chloro-1H-indole-2-carboxylic acid ((1S,2R)-1-benzyl-2-dimethylcarbamoyl-2-hydroxy-ethyl)-amide | AS-76559 | 5-Chloro-N-[(1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide | (R)-(1-methyl-1H-indol-3-yl)(4,5,6,7-tet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

CP-91149

Specifications

同義語

5-Chloro-1H-indole-2-carboxylic acid ((1S,2R)-1-benzyl-2-dimethylcarbamoyl-2-hydroxy-ethyl)-amide | AS-76559 | 5-Chloro-N-[(1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide | (R)-(1-methyl-1H-indol-3-yl)(4,5,6,7-tet

仕様と純度

≥99%

生化学的・生理学的メカニズム

CP-91149 is a selective glycogen phosphorylase inhibitor.

法的情報

Sold for only research purposes

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

純度

≥99%

名前と識別子

• パブケム・シド: 504764962
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504764962
• カノニカル・スマイル: CN(C)C(=O)C(C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O
• IUPAC Name: 5-chloro-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
• InChIKey: HINJNZFCMLSBCI-PKOBYXMFSA-N
• INCHI: 1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
• 異性体SMILES: CN(C)C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O
• WGKドイツ: 3
• 分子量: 399.87
• Reaxy-Rn: 13258340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13258340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Beta amino acids and derivatives Amphetamines and derivatives Indoles 2-heteroaryl carboxamides Pyrrole carboxamides Substituted pyrroles Aryl chlorides Monosaccharides N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Beta amino acid or derivatives - Amphetamine or derivatives - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-acyl-amine - Benzenoid - Monosaccharide - Substituted pyrrole - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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）

PYGL Tchem Glycogen phosphorylase, liver form (3 Activities)

Discover Target: PYGL

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

SK-HEP1 (1155 Activities)

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HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Pygl Liver glycogen phosphorylase (81 Activities)

Discover Target: Pygl

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 80 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 分子量: 399.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 399.135 Da
• Monoisotopic Mass: 399.135 Da
• Topological Polar Surface Area: 85.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 553.000
• 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