SARS-CoV MPro-IN-1 , CAS No.2413716-71-7

CAS: 2413716-71-7 Cat. No.: S1423088 PubChem CID: 146672237

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

SARS-CoV MPro-IN-1 is a SARS-CoV-2 3CLpro covalent inhibitor, with an IC 50 of 40 nM. SARS-CoV MPro-IN-1 shows good anti-SARS-CoV-2-infection activity in cell culture with an EC 50 of 0.33 μM. SARS-CoV MPro-IN-1 has the potential for COVID-19 research.

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.

Names and Identifiers

• Canonical Smiles: C1CNC(=O)C1CC(C=O)NC(=O)C(CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3
• IUPAC Name: N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
• InChIKey: HCRBVFBQANEDDM-CUWPLCDZSA-N
• INCHI: 1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
• Isomeric SMILES: C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3
• PubChem CID: 146672237

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Indoles Fluorobenzenes Substituted pyrroles Aryl fluorides Pyrrolines Heteroaromatic compounds Cyclic carboximidic acids Lactims Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Amphetamine or derivatives - Indole or derivatives - Indole - Halobenzene - Fluorobenzene - Substituted pyrrole - Aryl halide - Aryl fluoride - Heteroaromatic compound - Cyclic carboximidic acid - Pyrroline - Pyrrole - Lactim - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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