WAY-304544 - 10mM in DMSO , CAS No.347362-65-6

CAS: 347362-65-6 Cat. No.: W423538 Fórmula: C₁₅H₁₆N₂O₃ Peso molecular: 272.29914

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Antibiotic

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

1.118

hba_count

2

Contagem HBD

2

Ligação rotativa

2

Nomes e identificadores

Sorrisos canónicos

CC(=O)NC1=CC2=C(C=C1)NC(C3C2C=CC3)C(=O)O

IUPAC Name

8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

InChIKey

QLBLLPHHKLJIQF-UHFFFAOYSA-N

INCHI

1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)

SMILES isoméricas

CC(=O)NC1=CC2=C(C=C1)NC(C3C2C=CC3)C(=O)O

Peso molecular

272.29914

Reaxy-Rn

18551470

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18551470&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Alpha amino acids Hydroquinolines N-acetylarylamines Secondary alkylarylamines Aralkylamines Benzenoids Acetamides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-2-carboxylic acid - Alpha-amino acid - Alpha-amino acid or derivatives - Tetrahydroquinoline - N-acetylarylamine - N-arylamide - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Acetamide - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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)

PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)

Discover Target: PTPN7

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

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

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

HSPA1A Tchem Heat shock 70 kDa protein 1 (164 Activities)

Discover Target: HSPA1A

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

Alvos associados (não humanos)

Dusp6 Dual specificity protein phosphatase 6 (459 Activities)

Discover Target: Dusp6

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

HSPA8 Heat shock cognate 71 kDa protein (1 Activities)

Discover Target: HSPA8

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: 272.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.116 Da
• Monoisotopic Mass: 272.116 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1