WAY-305341 - 10mM in DMSO , CAS No.353781-42-7

CAS: 353781-42-7 Cat. No.: W423583 Formula: C₁₅H₁₅N₃O₃S Peso molecolare: 317.3629 PubChem CID: 135446479

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

HDAC inhibitor

Specifiche

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

2.07

Conteggio HBD

2

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

528767835

Sorrisi canonici

CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)NC(=O)C

IUPAC Name

N-[4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]acetamide

InChIKey

NZVOKXQPGIDGBV-UHFFFAOYSA-N

INCHI

1S/C15H15N3O3S/c1-9-7-14(21)18-15(16-9)22-8-13(20)11-3-5-12(6-4-11)17-10(2)19/h3-7H,8H2,1-2H3,(H,17,19)(H,16,18,21)

Isomeri SMILES

CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=C(C=C2)NC(=O)C

PubChem CID

135446479

Peso molecolare

317.3629

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides N-acetylarylamines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Pyrimidones Hydropyrimidines Acetamides Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetanilide - Anilide - N-acetylarylamine - Benzoyl - Aryl thioether - Aryl alkyl ketone - N-arylamide - Alkylarylthioether - Pyrimidone - Hydropyrimidine - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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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Discover Target: Hdac5

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 317.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 317.083 Da
• Monoisotopic Mass: 317.083 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 534.000
• 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