EAD1 - 10mM in DMSO , CAS No.1644388-26-0(free base)

CAS: 1644388-26-0(free base) Cat. No.: E422036 Fórmula: C₂₆H₂₈Cl₂F₃N₇O₂ Peso molecular: 598.45

GRAU & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

EAD1 is a potent autophagy inhibitor with an IC50 of 5.8 μM in the BxPC3 cells. It has antiproliferative activities in lung and pancreatic cancer cells.

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

2.308

hba_count

4

Contagem HBD

2

Ligação rotativa

12

Nomes e identificadores

Sorrisos canónicos

CN(CCNCC1=CN(N=N1)CC2=CC=C(C=C2)Cl)CCNC3=C4C=CC(=CC4=NC=C3)Cl

IUPAC Name

N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine

InChIKey

NUQMXKCBSUXVTG-UHFFFAOYSA-N

INCHI

1S/C24H27Cl2N7/c1-32(13-11-29-23-8-9-28-24-14-20(26)6-7-22(23)24)12-10-27-15-21-17-33(31-30-21)16-18-2-4-19(25)5-3-18/h2-9,14,17,27H,10-13,15-16H2,1H3,(H,28,29)

SMILES isoméricas

CN(CCNCC1=CN(N=N1)CC2=CC=C(C=C2)Cl)CCNC3=C4C=CC(=CC4=NC=C3)Cl

Peso molecular

598.45

Reaxy-Rn

27929121

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27929121&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines Secondary alkylarylamines Chlorobenzenes Aralkylamines Aminopyridines and derivatives Aryl chlorides Triazoles Heteroaromatic compounds Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Haloquinoline - 4-aminoquinoline - Aminopyridine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl halide - Benzenoid - Aryl chloride - Pyridine - Monocyclic benzene moiety - 1,2,3-triazole - Heteroaromatic compound - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Secondary aliphatic amine - Amine - Organochloride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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)

BXPC-3 (2997 Activities)

Explore this target

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

NCI-H460 (60772 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 167.0983374
• Água (mg/mL) Solubilidade máxima: 100
• Água (mM) Solubilidade máxima: 167.0983374
• Peso molecular: 484.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 483.17 Da
• Monoisotopic Mass: 483.17 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 563.000
• 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