VU0255035 - Moligand™, ≥98% , Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptor, CAS No.1135243-19-4, Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptor

CAS: 1135243-19-4 Cat. No.: V275278 Molecular Weight: 432.51 EC Number: 683-025-5 PubChem CID: 24768606

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS024457774 | A894354 | N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide | VU0255035 hydrate | N-{3-oxo-3-[4-(pyridin-4-yl)piperazin-1-yl]propyl}-2,1,3-benzothiadiazole-4-sulfonamide | VU0255035 | BRD-K58033748-001-0

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

VU 0255035 is a highly selective, competitive and brain penetrant muscarinic M1 receptor antagonist with an IC50 of 130 nM. VU 0255035 reduces pilocarpine-induced seizures in mice. VU0255035 is used to examine the role of the M1 receptor in diverse situations  

Specifications

Synonyms

AKOS024457774 | A894354 | N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2, 1, 3-benzothiadiazole-4-sulfonamide | VU0255035 hydrate | N-{3-oxo-3-[4-(pyridin-4-yl)piperazin-1-yl]propyl}-2, 1, 3-benzothiadiazole-4-sulfonamide | VU0255035 | BRD-K58033748-001-0

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Highly selective, competitive muscarinic M 1 antagonist (K i = 14.87 nM). 75-fold selectivity over other receptor subtypes for orthosteric site. Blood-brain barrier permeable.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist 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

≥98%

Names and Identifiers

• Pubchem Sid: 504769813
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769813
• Canonical Smiles: C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
• IUPAC Name: N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
• InChIKey: WXDHQWPQLKGANZ-UHFFFAOYSA-N
• INCHI: 1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
• Isomeric SMILES: C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
• PubChem CID: 24768606
• Molecular Weight: 432.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Beta amino acids and derivatives Benzothiadiazoles Dialkylarylamines Aminopyridines and derivatives Benzenoids Organosulfonamides Thiadiazoles Aminosulfonyl compounds Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Beta amino acid or derivatives - 2,1,3-benzothiadiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Pyridine - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Thiadiazole - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azole - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

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)

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

CHRM1 Tclin Muscarinic acetylcholine receptors; M1 & M2 (498 Activities)

Discover Target: CHRM1

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 50mM
• Molecular Weight: 432.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 432.104 Da
• Monoisotopic Mass: 432.104 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 659.000
• 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