WAY-324107 - 10mM in DMSO , CAS No.618392-63-5

CAS: 618392-63-5 Cat. No.: W425122 Fórmula: C₁₇H₁₅NO₄ Peso molecular: 297.31 PubChem CID: 2945486

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

PfENT1 inhibitor; Inhibitors of plasmodium falciparum equilibrative nucleoside transporter type 1;

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

2.515

Contagem HBD

1

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528767911

Sorrisos canónicos

COC1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3C(=O)O2

IUPAC Name

N-(4-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

InChIKey

PEAWKYSNFZTIOI-UHFFFAOYSA-N

INCHI

1S/C17H15NO4/c1-21-13-8-6-12(7-9-13)18-16(19)15-10-11-4-2-3-5-14(11)17(20)22-15/h2-9,15H,10H2,1H3,(H,18,19)

SMILES isoméricas

COC1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3C(=O)O2

PubChem CID

2945486

Peso molecular

297.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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

microRNA 21 (64692 Activities)

Explore this target

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Hsf1 Heat shock factor protein 1 (5445 Activities)

Discover Target: Hsf1

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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: 297.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 297.1 Da
• Monoisotopic Mass: 297.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• 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