CP 316819 - ≥98%(HPLC) , CAS No.186392-43-8

CAS: 186392-43-8 Cat. No.: C288159 Molecular Weight: 415.87 EC Number: 694-730-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-Chloro-N-[(1S,2R)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide | 5-Chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide | CP-316819, >=98% (HPLC) | CP 316 819 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-Chloro-N-[(1S, 2R)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide | 5-Chloro-N-[(2S, 3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide | CP-316819, >=98% (HPLC) | CP 316 819 |

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective glycogen phosphorylase inhibitor [IC50values are 0.017 and 0.034μM against human skeletal muscle glycogen phosphorylase a (huSMGPa) and liver glycogen phosphorylase a (huLGPa) respectively]. Antihyperglycemic agent.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN(C(=O)C(C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC
• IUPAC Name: 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
• InChIKey: WEQLRDLTRCEUHG-PKOBYXMFSA-N
• INCHI: 1S/C21H22ClN3O4/c1-25(29-2)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
• Isomeric SMILES: CN(C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC
• Molecular Weight: 415.87
• Reaxy-Rn: 13258584
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13258584&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Pyrrole carboxamides 2-heteroaryl carboxamides Monosaccharides Aryl chlorides Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl 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 - Monosaccharide - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 41.59, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 41.59, Max Conc. mM: 100
• Molecular Weight: 415.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 415.13 Da
• Monoisotopic Mass: 415.13 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 572.000
• 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