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

CAS: 1030203-81-6 Cat. No.: H287038 Molecular Weight: 349.8 EC Number: 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

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504773223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773223
• Canonical Smiles: 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)
• Isomeric SMILES: CC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)Cl)C(=O)N1
• WGK Germany: 3
• Molecular Weight: 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
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 17.49, Max Conc. mM: 50
• Molecular Weight: 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