VU 0463271 - ≥98%(HPLC) , CAS No.1391737-01-1

CAS: 1391737-01-1 Cat. No.: V288619 分子式: C₁₉H₁₈N₄OS₂ 分子量: 382.5 PubChem CID: 70690453

GRADE & PURITY ≥98%(HPLC)

Synonyms

VU0463271 | N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide, N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamide, N-Cyclopropyl-N-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

VU0463271 | N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide, N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamide, N-Cyclopropyl-N-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

VU0463271 is a potent and selective potassium-chloride cotransporter 2 (KCC2) inhibitor that displays greatly enhanced potency than its structural analogs VU0255011 (ML077) & VU0240511 (IC50 = 61, 537, and 568 nM, respectively). VU0463271 exhibits much re

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 528767658
• カノニカル・スマイル: CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4
• IUPAC Name: N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
• InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
• 異性体SMILES: CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4
• PubChem CID: 70690453
• 分子量: 382.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Alkylarylthioethers 2,4-disubstituted thiazoles Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Carboxamide group - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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

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SLC12A5 Tchem Solute carrier family 12 member 5 (1 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

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Slc12a5 Solute carrier family 12 member 5 (58 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 19.12, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 3.83, Max Conc. mM: 10 with gentle warming
• 分子量: 382.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 382.092 Da
• Monoisotopic Mass: 382.092 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• 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