PG 01 - Moligand™, ≥98%(HPLC) , Activator of CFTR, CAS No.853138-65-5, Activator of CFTR

CAS: 853138-65-5 Cat. No.: P286576 Molecular Weight: 439.55 EC Number: 684-968-5 PubChem CID: 4695397

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide | 2-[(2-1H-indol-3-yl-acetyl)-methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide | 2-[(2-1H-indol-3-ylacetyl)methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide | 2-[2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

PG01 is a potent CFTR Cl- channel potentiator. PG01 can correct gating defects of CFTR mutants, is effective on b>E193K, G970R and G551D (CFTR mutants) with Kd values of 0.22 μM, 0.45 μM and 1.94 μM, respectively. PG01 is also effective on ΔF508 (Ka of 0.3 μM). PG01 increases ΔF508-CFTR Cl- current after adding Forskolin。

Specifications

Synonyms

2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide | 2-[(2-1H-indol-3-yl-acetyl)-methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide | 2-[(2-1H-indol-3-ylacetyl)methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide | 2-[2-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator. Corrects gating defects of CFTR mutants such asΔF508 (Ka= 0.3μM), E193K and G970R (Kdvalues are 0.22μM and 0.45μM respectively). IncreasesΔF508-CFTR Cl-currents in the presence of for

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.

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of CFTR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N(C)C(=O)CC3=CNC4=CC=CC=C43
• IUPAC Name: 2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
• InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
• INCHI: 1S/C28H29N3O2/c1-19(2)20-13-15-23(16-14-20)30-28(33)27(21-9-5-4-6-10-21)31(3)26(32)17-22-18-29-25-12-8-7-11-24(22)25/h4-16,18-19,27,29H,17H2,1-3H3,(H,30,33)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N(C)C(=O)CC3=CNC4=CC=CC=C43
• WGK Germany: 3
• PubChem CID: 4695397
• Molecular Weight: 439.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenylacetamides 3-alkylindoles Phenylpropanes Cumenes Anilides N-arylamides Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenylacetamide - 3-alkylindole - Cumene - Indole - Indole or derivatives - Phenylpropane - Anilide - N-arylamide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (0 Activities)

Discover Target: CFTR

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

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

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: 43.95, Max Conc. mM: 100
• Molecular Weight: 439.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 439.226 Da
• Monoisotopic Mass: 439.226 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1