IGN 1 - ≥98%(HPLC) , CAS No.790702-57-7

CAS: 790702-57-7 Cat. No.: N288435 Fórmula: C₁₇H₂₂N₄O₃S₂ Peso molecular: 394.51 Número EC: 839-712-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-[(Dimethylamino)sulfonyl]-N-(5-methyl-2-thiazolyl)-2-(1-pyrrolidinyl)benzamide | NCGC00351072-01 | KSC-367-096-1 | KUC113535N-02 | ZB1632 | HY-117383 | NGI1 | NGI-1 | HMS3081P23 | EX-A2753 | NGI 1 | s8750 | KUC113535N | BN164083 | NGI1; NGI 1; ML414; ML

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

Descripción：

NGI-1 es un inhibidor permeable a las células de la oligosacariltransferasa (OST) que puede reducir eficazmente la infectividad del virus sin afectar a la viabilidad celular.

Specifications

Sinónimos

5-[(Dimethylamino)sulfonyl]-N-(5-methyl-2-thiazolyl)-2-(1-pyrrolidinyl)benzamide | NCGC00351072-01 | KSC-367-096-1 | KUC113535N-02 | ZB1632 | HY-117383 | NGI1 | NGI-1 | HMS3081P23 | EX-A2753 | NGI 1 | s8750 | KUC113535N | BN164083 | NGI1; NGI 1; ML414; ML

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor de la oligosacariltransferasa (OST); antiflaviviral. Inhibe los virus del dengue, del Zika, del Nilo Occidental y de la fiebre amarilla bloqueando la replicación del ARN viral (los valores EC50 son de 0,85 y 2,2 μM para la inhibición del DENV y

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504760759
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760759
• Sonrisas canónicas: CC1=CN=C(S1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)N3CCCC3
• IUPAC Name: 5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
• InChIKey: QPKGRLIYJGBKJL-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22)
• Isómeros SMILES: CC1=CN=C(S1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)N3CCCC3
• Peso molecular: 394.51
• Reaxy-Rn: 30750555
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30750555&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Aminobenzenesulfonamides Aminobenzoic acids and derivatives Anthranilamides Benzenesulfonyl compounds Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines 2,5-disubstituted thiazoles Organosulfonamides Heteroaromatic compounds Vinylogous amides Pyrroles Aminosulfonyl compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - 1-phenylpyrrolidine - Anthranilamide - Aminobenzoic acid or derivatives - Benzenesulfonamide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 2,5-disubstituted 1,3-thiazole - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Aminosulfonyl compound - Thiazole - Azole - Vinylogous amide - Heteroaromatic compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Objetivos asociados (humanos)

PRNP Tchem Prion protein (409 Activities)

Discover Target: PRNP

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Objetivos asociados (no humanos)

dengue virus type 2 (2400 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 39.45, Max Conc. mM: 100
• Peso molecular: 394.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 394.113 Da
• Monoisotopic Mass: 394.113 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 602.000
• 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