VU0238441 - ≥99% , CAS No.85511-68-8

CAS: 85511-68-8 Cat. No.: V412542 分子式: C₁₆H₉ClF₃NO₂ 分子量: 339.7 PubChem CID: 44158142

グレード＆純度 ≥99%

Synonyms

1H-​Indole-​2,​3-​dione,7-​chloro-​1-​[[4-​(trifluoromethyl)​phenyl]​methyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

VU0238441 is a panmuscarinic acetylcholine receptor (mAChR)positive allosteric modulator (PAM) with EC50 of 2.1 μM, 2.2 μM, 2.8 μM, 3.2 μM and >10 μM for M5, M3, M2, M1 and M4, respectively.

Targets

mAChR M5 (Cell-free assay); mAChR M3 (Cell-free assay); mAChR M2 (Cell-free assay); mAChR M1 (Cell-free assay); mAChR M4 (Cell-free assay)

;2.1 μM; 2.2 μM; 2.8 μM; 3.2 μM; >10 μM

仕様

同義語

1H-​Indole-​2,​3-​dione,7-​chloro-​1-​[[4-​(trifluoromethyl)​phenyl]​methyl]​-

仕様と純度

≥99%

生化学的・生理学的メカニズム

VU0238441 is a pan muscarinic acetylcholine receptor (mAChR) positive allosteric modulator (PAM) with EC50 of 2.1 μM, 2.2 μM, 2.8 μM, 3.2 μM and >10 μM for M5, M3, M2, M1 and M4, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

製品の性質

ALogP

4.066

回転可能な結合

3

名前と識別子

パブケム・シド

504770292

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770292

カノニカル・スマイル

C1=CC2=C(C(=C1)Cl)N(C(=O)C2=O)CC3=CC=C(C=C3)C(F)(F)F

IUPAC Name

7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2,3-dione

InChIKey

MIAQTWNDRFRVOQ-UHFFFAOYSA-N

INCHI

1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2

異性体SMILES

C1=CC2=C(C(=C1)Cl)N(C(=O)C2=O)CC3=CC=C(C=C3)C(F)(F)F

PubChem CID

44158142

分子量

339.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Indoles and derivatives Aryl ketones Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Indole or derivatives - Aryl ketone - Aryl chloride - Aryl halide - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Ketone - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

関連ターゲット（人間）

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

Discover Target: CHRM3

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 50 mg/mL (147.18 mM); Ethanol: 10 mg/mL (29.43 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 50
• DMSO（mM） 最大溶解度: 147.188695908154
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 339.690 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 339.027 Da
• Monoisotopic Mass: 339.027 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 488.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% 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.

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

The CAS Number is 85511-68-8, the molecular formula is C16H9ClF3NO2, and the molecular weight is 339.7 g/mol. InChIKey MIAQTWNDRFRVOQ-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.