VU0119498 - Moligand™, 10mM in DMSO , Allosteric modulator of M 1 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 5 receptor, CAS No.79183-37-2, Allosteric modulator of M 1 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 5 receptor

CAS: 79183-37-2 Cat. No.: V425981 Molecular Weight: 316.15 EC Number: 978-151-5 PubChem CID: 3008304

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

1-[(4-Bromophenyl)methyl]-1H-indole-2,3-dione

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

Specifications

Synonyms

1-[(4-Bromophenyl)methyl]-1H-indole-2, 3-dione

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

M 1 muscarinic receptor agonist (EC 50 = 3.1 μM) and pan mAChR M 3 , M 5 positive allosteric modulator (PAM). Neuroprotective agent. Active in vitro .

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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 1 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 5 receptor

Names and Identifiers

• Pubchem Sid: 528767663
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Br
• IUPAC Name: 1-[(4-bromophenyl)methyl]indole-2,3-dione
• InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Br
• PubChem CID: 3008304
• Molecular Weight: 316.15

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: Aryl ketones Bromobenzenes Aryl bromides Vinylogous amides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - 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)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 316.150 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 314.989 Da
• Monoisotopic Mass: 314.989 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• 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