UNC 2327 - ≥99%(HPLC) , CAS No.1426152-53-5

CAS: 1426152-53-5 Cat. No.: U287606 分子式: C₁₄H₁₇N₅O₂S 分子量: 319.38 PubChem CID: 71583615

グレード＆純度 ≥99%(HPLC)

Synonyms

N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea

Storage

Room temperature

Shipped In

Normal

仕様

同義語

N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea

仕様と純度

≥99%(HPLC)

生化学的・生理学的メカニズム

Allosteric inhibitor of protein arginine methyltransferase 3 (PRMT3) (IC50= 230 nM). Noncompetitive with both the peptide substrate and cofactor.

保管条件

Room temperature

入荷

Normal

純度

≥99%(HPLC)

名前と識別子

カノニカル・スマイル

C1CCN(CC1)C(=O)CNC(=O)NC2=CC3=C(C=C2)N=NS3

IUPAC Name

1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-piperidin-1-ylethyl)urea

InChIKey

MYTRGTBDVGKKRO-UHFFFAOYSA-N

INCHI

1S/C14H17N5O2S/c20-13(19-6-2-1-3-7-19)9-15-14(21)16-10-4-5-11-12(8-10)22-18-17-11/h4-5,8H,1-3,6-7,9H2,(H2,15,16,21)

異性体SMILES

C1CCN(CC1)C(=O)CNC(=O)NC2=CC3=C(C=C2)N=NS3

PubChem CID

71583615

分子量

319.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides N-acylpiperidines Benzothiadiazoles Benzenoids Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - 1,2,3-benzothiadiazole - N-acyl-piperidine - Piperidine - Benzenoid - Azole - Tertiary carboxylic acid amide - Thiadiazole - Heteroaromatic compound - Carbonic acid derivative - Carboxamide group - Urea - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
• 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

関連ターゲット（人間）

PRMT3 Tchem Protein arginine N-methyltransferase 3 (2 Activities)

Discover Target: PRMT3

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

BAZ1A Tchem Bromodomain adjacent to zinc finger domain protein 1A (48 Activities)

Discover Target: BAZ1A

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

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: 31.94, Max Conc. mM: 100
• 分子量: 319.380 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.11 Da
• Monoisotopic Mass: 319.11 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 416.000
• 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