HS 38 - ≥98%(HPLC) , CAS No.1030203-81-6

CAS: 1030203-81-6 Cat. No.: H287038 分子式: C₁₄H₁₂CIN₅O₂S 分子量: 349.8 EC番号: 808-443-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

Z247384094 | 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide | 1030203-81-6 | AKOS040748537 | BDBM104065 | NCGC00487352-01 | 2-[[1-(3-Chlorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]propanamide | HS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

Z247384094 | 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide | 1030203-81-6 | AKOS040748537 | BDBM104065 | NCGC00487352-01 | 2-[[1-(3-Chlorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]propanamide | HS

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

ATP-competitive inhibitor of DAPK (IC50= 200 nM) and ZIPK (Kd= 280 nM). Also inhibits PIM3 kinase (IC50= 200 nM) but exhibits no significant effect on Src or Abl kinases. Reduces phosphorylation of regulatory myosin light chain and myosin light chain phos

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。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504773223
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504773223
• カノニカル・スマイル: CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1
• IUPAC Name: 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide
• InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)
• 異性体SMILES: CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1
• WGKドイツ: 3
• 分子量: 349.8
• Reaxy-Rn: 29287659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29287659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Pyrimidones Chlorobenzenes Alkylarylthioethers Aryl chlorides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Aryl thioether - Alkylarylthioether - Pyrimidone - Halobenzene - Chlorobenzene - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 17.49, Max Conc. mM: 50
• 分子量: 349.800 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 349.04 Da
• Monoisotopic Mass: 349.04 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1