GRL-0496 - Moligand™, ≥98% , CAS No.1087243-14-8

CAS: 1087243-14-8 Cat. No.: G610656 Molecular Weight: 272.69 PubChem CID: 25110701

GRADE & PURITY Moligand™, ≥98%

Synonyms

1H-Indole-4-carboxylic acid 5-chloro-3-pyridinyl ester | 5-Chloro-3-pyridinyl 1H-indole-4-carboxylate | GRL 0496

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

GRL-0496 is a potent chloropyridyl ester-derived SARS-CoV 3CLpro inhibitor, with an IC50 of 30 nM in both enzyme inhibitory and antiviral assays. GRL-0496 shows SARS-CoV antiviral activity, with an EC50 of 6.9 μM.

Specifications

Synonyms

1H-Indole-4-carboxylic acid 5-chloro-3-pyridinyl ester | 5-Chloro-3-pyridinyl 1H-indole-4-carboxylate | GRL 0496

Specifications & Purity

Moligand™, ≥98%

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528764642
• Canonical Smiles: C1=CC(=C2C=CNC2=C1)C(=O)OC3=CC(=CN=C3)Cl
• IUPAC Name: (5-chloropyridin-3-yl) 1H-indole-4-carboxylate
• InChIKey: BOSZJNSICHFHMA-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
• Isomeric SMILES: C1=CC(=C2C=CNC2=C1)C(=O)OC3=CC(=CN=C3)Cl
• PubChem CID: 25110701
• Molecular Weight: 272.69

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: Indolecarboxylic acids
• Alternative Parents: Indoles Pyridines and derivatives Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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 indolecarboxylic acids. These are compounds containing a carboxylic acid group linked 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(Human)

Calu-3 (339 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Vero 76 (245 Activities)

Explore this target

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

SARS-CoV (424 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 272.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 272.035 Da
• Monoisotopic Mass: 272.035 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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