VU 0238429 - Moligand™, ≥99% , Allosteric modulator of M 5 receptor, CAS No.1160247-92-6, Allosteric modulator of M 5 receptor

CAS: 1160247-92-6 Cat. No.: V275648 Molecular Weight: 351.28 EC Number: 663-848-6 PubChem CID: 42633508

GRADE & PURITY Moligand™, ≥99%

Synonyms

VU0238429-1 | 1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione | 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione | 1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione | BCP33882 | VU 02

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

VU0238429-1 | 1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2, 3-dione | 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-2, 3-dihydro-1H-indole-2, 3-dione | 1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2, 3-dione | BCP33882 | VU 02

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

VU0238429 is a selective muscarinic acetylcholine receptor 5 (M5) positive allosteric modulator; causes leftward shift in acetylcholine potency. M5 is thought to regulate cerebral blood flow, and activation of M5 may be therapeutic for Alzheimer′s disease

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.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of M 5 receptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504770201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770201
• Canonical Smiles: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
• InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
• INCHI: 1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O
• PubChem CID: 42633508
• Molecular Weight: 351.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers Vinylogous amides Tertiary carboxylic acid amides Trihalomethanes Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Trihalomethane - Ketone - Lactam - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Halomethane - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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(Human)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and ethanol to 50 mM
• Molecular Weight: 351.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 351.072 Da
• Monoisotopic Mass: 351.072 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 517.000
• 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