TMC353121 - ≥98% , CAS No.857066-90-1

CAS: 857066-90-1 Cat. No.: T127427 Formule: C₃₂H₄₂N₆O₃ Poids moléculaire: 558.71 PubChem CID: 11249932

GRADE & PURITY ≥98%

Synonyms

F84821 | TM-3 | CID 11249932 | 2-[[6-[[[2-(3-Hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(morpholin-4-yl)propyl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol | HY-11097 | UNII-538EBT31Z1 | 3-PYRIDINOL, 2-((6-(((2-(3-HYDROXYPROPYL)-5-METHYLPHE

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

F84821 | TM-3 | CID 11249932 | 2-[[6-[[[2-(3-Hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(morpholin-4-yl)propyl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol | HY-11097 | UNII-538EBT31Z1 | 3-PYRIDINOL, 2-((6-(((2-(3-HYDROXYPROPYL)-5-METHYLPHE

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

TMC353121, a potent RSV fusion inhibitor in vitro, Antiviral agents and a novel candidate for RSV disease treatment.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5
• IUPAC Name: 2-[[6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• InChIKey: DKORMNNYNRPTBJ-UHFFFAOYSA-N
• INCHI: 1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
• Isomères SMILES: CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5
• PubChem CID: 11249932
• Poids moléculaire: 558.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Aminotoluenes Aniline and substituted anilines Phenylalkylamines Secondary alkylarylamines Hydroxypyridines Methylpyridines Morpholines Aminoimidazoles N-substituted imidazoles Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Secondary aliphatic/aromatic amine - Toluene - Aralkylamine - Methylpyridine - Hydroxypyridine - Aminoimidazole - Benzenoid - Morpholine - N-substituted imidazole - Oxazinane - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Imidazole - Azole - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Azacycle - Oxacycle - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary alcohol - Alcohol - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Rattus norvegicus (775804 Activities)

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Respiratory syncytial virus (3434 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Plasma (328 Activities)

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

Lung (9 Activities)

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

SARS-CoV-2 (38078 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO
• Poids moléculaire: 558.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 558.332 Da
• Monoisotopic Mass: 558.332 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 757.000
• 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

Références

1. Xiao Shujuan, Lu Xiaohui, Liu Hui, Gu Jiantao, Yu Shouwu, Tan Xiaoyao.  (2022)  High-flux nanofiltration membrane with modified highly dispersed MOF particles as nano filler.  WATER SCIENCE AND TECHNOLOGY,  86  (10): (2642-2657).  [PMID:] [10.2166/wst.2022.357]

Foire aux questions

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.