Harmaline analog , CAS No.2411677-02-4

CAS: 2411677-02-4 Cat. No.: H1432207 PubChem CID: 145927371

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Harmaline analog (compound 3) is a selective cyclooxygenase-2 ( COX-2 ) inhibitor with an IC 50 of 0.145 μM.

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=NCCC2=C1N(C3=C2C=C(C=C3)OC)CC4=CC=C(C=C4)Cl
• IUPAC Name: 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
• InChIKey: SRMUEFRMPPZYOH-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
• Isomeric SMILES: CC1=NCCC2=C1N(C3=C2C=C(C=C3)OC)CC4=CC=C(C=C4)Cl
• PubChem CID: 145927371

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 N-alkylindoles 3-alkylindoles Anisoles Chlorobenzenes Alkyl aryl ethers Substituted pyrroles Aryl chlorides Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Beta-carboline - N-alkylindole - 3-alkylindole - Indole or derivatives - Indole - Anisole - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Ketimine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - 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