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

CAS: 1087243-14-8 Cat. No.: G610656 분자식: C₁₄H₉ClN₂O₂ 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528764642
• 정식 스마일: 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
• 이성체 SMILES: C1=CC(=C2C=CNC2=C1)C(=O)OC3=CC(=CN=C3)Cl
• PubChem CID: 25110701
• 분자량: 272.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

Calu-3 (339 Activities)

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관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Vero 76 (245 Activities)

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SARS-CoV-2 (38078 Activities)

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SARS-CoV (424 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 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