VU0238441 - 10mM in DMSO , CAS No.85511-68-8

CAS: 85511-68-8 Cat. No.: V426375 Fórmula: C₁₆H₉ClF₃NO₂ Peso molecular: 339.7 PubChem CID: 44158142

GRAU & PUREZA 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

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

Especificações

Sinónimos

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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Propriedades do produto

ALogP

4.066

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528767666

Sorrisos canónicos

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

SMILES isoméricas

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

PubChem CID

44158142

Peso molecular

339.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 50
• DMSO (mM) Solubilidade máxima: 147.188695908154
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 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