WAY-305238 - 10mM in DMSO , CAS No.442648-52-4

CAS: 442648-52-4 Cat. No.: W424002 Fórmula: C₁₈H₁₉N₃O₄S Peso molecular: 373.42616 PubChem CID: 1073222

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

inhibitors of parp1

Especificações

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

1.562

Contagem HBD

2

Ligação rotativa

5

Nomes e identificadores

Sorrisos canónicos

CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)S(=O)(=O)N(C)CCO

IUPAC Name

N-(2-hydroxyethyl)-N,2-dimethyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

InChIKey

CQLQKJKNQZSLPC-UHFFFAOYSA-N

INCHI

1S/C18H19N3O4S/c1-12-7-8-13(11-16(12)26(24,25)21(2)9-10-22)17-14-5-3-4-6-15(14)18(23)20-19-17/h3-8,11,22H,9-10H2,1-2H3,(H,20,23)

SMILES isoméricas

CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)S(=O)(=O)N(C)CCO

PubChem CID

1073222

Peso molecular

373.42616

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phthalazinones Benzenesulfonamides Benzenesulfonyl compounds Toluenes Pyridazinones Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Diazanaphthalene - Benzenesulfonamide - Phthalazine - Benzenesulfonyl group - Pyridazinone - Toluene - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Alkanolamine - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by 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

Alvos associados (humanos)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 373.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 373.11 Da
• Monoisotopic Mass: 373.11 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 658.000
• 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