VU 0365114 - ≥98%(HPLC) , CAS No.1208222-39-2

CAS: 1208222-39-2 Cat. No.: V287332 Formule: C₂₂H₁₄F₃NO₃ Poids moléculaire: 397.35 PubChem CID: 45281794

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-[(1,1'-Biphenyl)-4-ylmethyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

VU 0365114 is a selective mAChR M5 positive allosteric modulator, with an EC50 of 2.7 μM, and >30 μM for M1, M2, M3 and M4 receptors. VU 0365114 increases insulin secretion stimulated by ACh in human β-cells.

Specifications

Synonymes

1-[(1,1'-Biphenyl)-4-ylmethyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Selective positive allosteric modulator of M5(EC50values are 2.7μM for human M5, and >30μM for M1, M2, M3and M4receptors).

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%(HPLC)

Noms et identifiants

Pubchem Sid

488201163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201163

Sourires canoniques

C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O

IUPAC Name

1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

InChIKey

SPBGRXOPAXZSER-UHFFFAOYSA-N

INCHI

1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2

Isomères SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O

PubChem CID

45281794

Poids moléculaire

397.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Indoles and derivatives Aryl ketones Vinylogous amides Tertiary carboxylic acid amides Trihalomethanes Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Indole or derivatives - Aryl ketone - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Trihalomethane - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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 (humaines)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 39.73, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.97, Max Conc. mM: 10
• Poids moléculaire: 397.300 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 397.093 Da
• Monoisotopic Mass: 397.093 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. 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.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1208222-39-2, the molecular formula is C??H??F?NO?, and the molecular weight is 397.35 g/mol. InChIKey SPBGRXOPAXZSER-UHFFFAOYSA-N.

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.