WAY-299727 - 10mM in DMSO , CAS No.332169-78-5

CAS: 332169-78-5 Cat. No.: W423410 분자식: C₁₈H₁₅N₃O₃S 분자량: 353.395 PubChem CID: 135414174

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

inhibitors of histone deacetylase

사양

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

3.124

HBD 수

2

회전 가능한 결합

5

이름과 식별자

Pubchem Sid

528767791

정식 스마일

CC(=O)NC1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2

IUPAC Name

N-[4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]acetamide

InChIKey

LSTRZBSDKHNHDV-UHFFFAOYSA-N

INCHI

1S/C18H15N3O3S/c1-11(22)19-13-8-6-12(7-9-13)16(23)10-25-18-20-15-5-3-2-4-14(15)17(24)21-18/h2-9H,10H2,1H3,(H,19,22)(H,20,21,24)

PubChem CID

135414174

분자량

353.395

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides Quinazolines N-acetylarylamines Benzoyl derivatives Aryl alkyl ketones Pyrimidones Alkylarylthioethers Acetamides Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Diazanaphthalene - Acetanilide - Quinazoline - N-acetylarylamine - Anilide - Aryl thioether - Benzoyl - N-arylamide - Aryl alkyl ketone - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Acetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Thioether - Organonitrogen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 353.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 353.083 Da
• Monoisotopic Mass: 353.083 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 570.000
• 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