PDI inhibitor 16F16 - ≥98%(HPLC) , CAS No.922507-80-0

CAS: 922507-80-0 Cat. No.: P769228 Molecular Weight: 320.77 PubChem CID: 4555562

GRADE & PURITY ≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

16F16, a protein disulfide bond isomerase (PDI) inhibitor, was first identified in a screen for compounds that screen Huntington protein-induced apoptosis. 16F16 not only inhibited apoptosis induced by the misfolded protein mutant Huntington gene, but also protected rat neurons from Aβ peptide-induced cell death. This inhibitor action helps to identify a novel mechanism in which the cell death pathway is regulated by protein misfolding through PDI upregulation.

Specifications

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1(C2=C(CCN1C(=O)CCl)C3=CC=CC=C3N2)C(=O)OC
• IUPAC Name: methyl 2-(2-chloroacetyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
• InChIKey: BCSIRYFYAKLJDK-UHFFFAOYSA-N
• INCHI: 1S/C16H17ClN2O3/c1-16(15(21)22-2)14-11(7-8-19(16)13(20)9-17)10-5-3-4-6-12(10)18-14/h3-6,18H,7-9H2,1-2H3
• Isomeric SMILES: CC1(C2=C(CCN1C(=O)CCl)C3=CC=CC=C3N2)C(=O)OC
• WGK Germany: 3
• PubChem CID: 4555562
• Molecular Weight: 320.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Alpha amino acids and derivatives Benzenoids Tertiary carboxylic acid amides Pyrroles Chloroacetamides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Alkyl chlorides Carbonyl compounds Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Benzenoid - Chloroacetamide - Heteroaromatic compound - Methyl ester - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Organic oxide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]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

Chemical and Physical Properties

• Molecular Weight: 320.770 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.093 Da
• Monoisotopic Mass: 320.093 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 472.000
• 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