TMC353121 - ≥98% , CAS No.857066-90-1

CAS: 857066-90-1 Cat. No.: T127427 Formula: C₃₂H₄₂N₆O₃ Molecular Weight: 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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

Canonical Smiles

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)

Isomeric 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

Molecular Weight

558.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(non-human)

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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Lung (9 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 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

Frequently Asked 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.