YM298198 hydrochloride - Moligand™, ≥99% , Allosteric modulator of mGlu 1 receptor, CAS No.748758-45-4, Allosteric modulator of mGlu 1 receptor

CAS: 748758-45-4 Cat. No.: Y276490 Molecular Weight: 378.92 PubChem CID: 9819432

GRADE & PURITY Moligand™, ≥99%

Synonyms

6-Amino-N-cyclohexyl-N,3-dimethylthiazolo[3,2-a]benzimidazole-2-carboxamidehydrochloride

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

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

Specifications

Synonyms

6-Amino-N-cyclohexyl-N, 3-dimethylthiazolo[3, 2-a]benzimidazole-2-carboxamidehydrochloride

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent, selective, water-soluble, non-competitive mGlu 1 antagonist (IC 50 = 16 nM) Selective over mGlu 2 , 3 , 4 , 5 , 6 , and 7 and ionotropic receptors (IC 50 > 10 μM). Orally active analgesic in vivo . Also available in simple stock solutions ( ab1466

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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 mGlu 1 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

• Canonical Smiles: CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)N(C)C4CCCCC4
• IUPAC Name: 7-amino-N-cyclohexyl-N,1-dimethyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide
• InChIKey: KCBXOMYXOBVLED-UHFFFAOYSA-N
• INCHI: 1S/C18H22N4OS/c1-11-16(17(23)21(2)13-6-4-3-5-7-13)24-18-20-14-9-8-12(19)10-15(14)22(11)18/h8-10,13H,3-7,19H2,1-2H3
• Isomeric SMILES: CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)N(C)C4CCCCC4
• PubChem CID: 9819432
• MeSH Entry Terms: 6-amino-N-cyclohexyl-N,3-dimethylthiazolo(3,2-a)benzimidazole-2-carboxamide;YM 298198;YM-298198;YM298198
• Molecular Weight: 378.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Thiazolecarboxamides 2-heteroaryl carboxamides N-substituted imidazoles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - N-substituted imidazole - Benzenoid - Azole - Imidazole - Tertiary carboxylic acid amide - Thiazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

GRM1 Tchem Metabotropic glutamate receptor 1 (2 Activities)

Discover Target: GRM1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Associated Targets(non-human)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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 water to 100 mM
• Molecular Weight: 342.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 342.151 Da
• Monoisotopic Mass: 342.151 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 484.000
• 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