VUN65671 - ≥98% , CAS No.2479465-67-1

CAS: 2479465-67-1 Cat. No.: V412801 Fórmula: C₂₅H₃₀F₃N₃O₂ Peso molecular: 461.52 PubChem CID: 154729054

GRAU & PUREZA ≥98%

Synonyms

Compound 35 | EBOV/MARV-IN-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

EBOV/MARV-IN-1 is a potent inhibitor of Ebola virus (EBOV) and Marburg virus (MARV), with broad-spectrum activity (EC50=0.31, and 0.82 µM, respectively) and low cytotoxicity (SI>100) in HeLa cells.

Especificações

Sinónimos

Compound 35 | EBOV/MARV-IN-1

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

VUN65671 (Compound 35) is a potent entry inhibitor of Ebola and Marburg virus infections.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508811126

Sorrisos canónicos

CC1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCOCC4)C(F)(F)F

IUPAC Name

N-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide

InChIKey

VVJSZYWIEBDKTC-UHFFFAOYSA-N

INCHI

1S/C25H30F3N3O2/c1-18-8-10-31(11-9-18)23-7-6-21(16-22(23)25(26,27)28)29-24(32)20-4-2-19(3-5-20)17-30-12-14-33-15-13-30/h2-7,16,18H,8-15,17H2,1H3,(H,29,32)

SMILES isoméricas

CC1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCOCC4)C(F)(F)F

PubChem CID

154729054

Peso molecular

461.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpiperidines Trifluoromethylbenzenes Benzamides Phenylmethylamines Dialkylarylamines Benzylamines Benzoyl derivatives Aniline and substituted anilines Aralkylamines Morpholines Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylpiperidine - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenylmethylamine - Benzylamine - Benzoyl - Aralkylamine - Piperidine - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Alvos associados (humanos)

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Alvos associados (não humanos)

Marburgvirus (118 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 461.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 461.229 Da
• Monoisotopic Mass: 461.229 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 625.000
• 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