Desmetil-YM 298198 - ≥98%(HPLC) , CAS No.1177767-57-5

CAS: 1177767-57-5 Cat. No.: D288246 Fórmula: C₁₇H₂₀N₄OS•HCl Peso molecular: 364.89

GRADE & PURITY ≥98%(HPLC)

Synonyms

cloridrato de 6-Amino-N-ciclohexil-3-metiltiazolo[3,2-a]benzimidazole-2-carboxamida

Storage

Temperatura ambiente,Dessecado

Shipped In

Normal

Specifications

Sinónimos

cloridrato de 6-Amino-N-ciclohexil-3-metiltiazolo[3,2-a]benzimidazole-2-carboxamida

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Derivado do antagonista seletivo de mGlu1YM 298198.

Condições de armazenamento de armazenamento

Temperatura ambiente,Dessecado

Enviado em

Normal

Pureza

≥98%(HPLC)

Nomes e identificadores

Sorrisos canónicos

CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4.Cl

IUPAC Name

7-amino-N-cyclohexyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide;hydrochloride

InChIKey

SWKZWXJQIDXGLX-UHFFFAOYSA-N

INCHI

1S/C17H20N4OS.ClH/c1-10-15(16(22)19-12-5-3-2-4-6-12)23-17-20-13-8-7-11(18)9-14(13)21(10)17;/h7-9,12H,2-6,18H2,1H3,(H,19,22);1H

SMILES isoméricas

CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4.Cl

Peso molecular

364.89

Reaxy-Rn

43512218

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43512218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Thiazolecarboxamides 2-heteroaryl carboxamides N-substituted imidazoles Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 2-heteroaryl carboxamide - Thiazolecarboxylic acid or derivatives - Thiazolecarboxamide - N-substituted imidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Thiazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Alvos associados (não humanos)

Cruzipain (33337 Activities)

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Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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lef Anthrax lethal factor (7585 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 18.24, Max Conc. mM: 50
• Peso molecular: 364.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 364.112 Da
• Monoisotopic Mass: 364.112 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 456.000
• 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: 2

XLogP3

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1177767-57-5, the molecular formula is C17H20N4OS?HCl, and the molecular weight is 364.89 g/mol. InChIKey SWKZWXJQIDXGLX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.