GRL 0617 - Moligand™, 10mM in DMSO , CAS No.1093070-16-6

CAS: 1093070-16-6 Cat. No.: G420562 Molecular Weight: 304.39

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

5-Amino-2-methyl-N-(1R-naphthalen-1-yl-ethyl)-benzamide | GTPL11078 | E73459 | SQH4947NDN | 5-Amino-2-methyl-N-((1R)-1-(1-naphthalenyl)ethyl)benzamide | Cambridge id 6663564 | Q27097846 | Naphthalene and Benzamide Derivative, 25 | 1H-Indole-3-propionate |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description

GRL0617 is a selective and competitive noncovalent inhibitor of severe acute respiratory syndrome (SARS-CoV) papain-like protease (PLpro), with an IC50 of 0.6 μM and a Ki value of 0.49 μM. GRL0617 also inhibits SARS-CoV with an EC50 of 14.5 μM. GRL0617 can be used for the research of severe acute respiratory syndrome.

Specifications

Synonyms

5-Amino-2-methyl-N-(1R-naphthalen-1-yl-ethyl)-benzamide | GTPL11078 | E73459 | SQH4947NDN | 5-Amino-2-methyl-N-((1R)-1-(1-naphthalenyl)ethyl)benzamide | Cambridge id 6663564 | Q27097846 | Naphthalene and Benzamide Derivative, 25 | 1H-Indole-3-propionate |

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Coronavirus papain-like protease (Plpro) inhibitor (IC50values are 0.6 and 0.8 μM for SARS-COV and SARS-CoV-2 PLpro, respectively). Inhibits deubiquitination activity of SARS-CoV PLpro. Displays no inhibition of human deubiquitinating enzymes. Improves ce

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N)C(=O)NC(C)C2=CC=CC3=CC=CC=C32
• IUPAC Name: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
• InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
• INCHI: 1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
• Isomeric SMILES: CC1=C(C=C(C=C1)N)C(=O)N[C@H](C)C2=CC=CC3=CC=CC=C32
• Alternate CAS: 1093070-16-6
• MeSH Entry Terms: 5-amino-2-methyl-N-((R)-1-(1-naphthyl)ethyl)benzamide;GRL 0617;GRL-0617;GRL0617
• Molecular Weight: 304.39
• Reaxy-Rn: 33310230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33310230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aminobenzamides o-Toluamides Benzamides Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aminobenzamide - Aminobenzoic acid or derivatives - Naphthalene - Benzamide - O-toluamide - Toluamide - Benzoic acid or derivatives - Aminotoluene - Aniline or substituted anilines - Benzoyl - Toluene - Monocyclic benzene moiety - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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(non-human)

Vero (26788 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 304.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 304.158 Da
• Monoisotopic Mass: 304.158 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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