WAY-601037 - 10mM in DMSO , CAS No.300590-63-0

CAS: 300590-63-0 Cat. No.: W423085 Fórmula: C₂₂H₂₆N₂O Peso molecular: 334.45464 PubChem CID: 3124033

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

DNA Methyltransferase 1 Inhibitor; anti-prion activity; anti-cancer;

Specifications

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

4.388

Contagem HBD

2

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

528768107

Sorrisos canónicos

C1CCC2=C(C1)C3=CC=CC=C3N2CC(CNCC4=CC=CC=C4)O

IUPAC Name

1-(benzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

InChIKey

DRGXYEACPYEKIE-UHFFFAOYSA-N

INCHI

1S/C22H26N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-4,6,8-10,12,18,23,25H,5,7,11,13-16H2

SMILES isoméricas

C1CCC2=C(C1)C3=CC=CC=C3N2CC(CNCC4=CC=CC=C4)O

PubChem CID

3124033

Peso molecular

334.45464

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles 3-alkylindoles Phenylmethylamines Benzylamines Aralkylamines Substituted pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - 3-alkylindole - Indole - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Pyrrole - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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: 334.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 334.205 Da
• Monoisotopic Mass: 334.205 Da
• Topological Polar Surface Area: 37.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 409.000
• 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