ETP-46464 - 10mM in DMSO , CAS No.1345675-02-6

CAS: 1345675-02-6 Cat. No.: E421298 Fórmula: C₃₀H₂₂N₄O₂ Peso molecular: 470.52

GRAU & PUREZA 10mM in DMSO

Synonyms

Benzeneacetonitrile, α,α-dimethyl-4-[2-oxo-9-(3-quinolinyl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl]-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

Benzeneacetonitrile, α,α-dimethyl-4-[2-oxo-9-(3-quinolinyl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl]-

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Description:
ETP-46464 is a cell-permeable quinoline-containing heterotricyclic compound that acts as a potent inhibitor against mTOR, ATR, DNA-PK, PI 3-Kα, and ATM (IC50 = 0.6, 14, 36, 170, and 545 nM, respectively) and prefer

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.

Tipo de ação

INHIBITOR

Nomes e identificadores

Sorrisos canónicos

CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5

IUPAC Name

2-methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile

InChIKey

DPLMXAYKJZOTKO-UHFFFAOYSA-N

INCHI

1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3

SMILES isoméricas

CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5

Peso molecular

470.52

Reaxy-Rn

28048275

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28048275&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpropanes Pyridines and derivatives Heteroaromatic compounds Carbamate esters Oxacyclic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carbamic acid ester - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with 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)

ATR Tchem Serine/threonine-protein kinase ATR (1 Activities)

Discover Target: ATR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)

Discover Target: MTOR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PRKDC Tchem DNA-dependent protein kinase (1929 Activities)

Discover Target: PRKDC

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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

ATR Tchem Serine-protein kinase ATR (986 Activities)

Discover Target: ATR

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

HepG2 (196354 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 470.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 470.174 Da
• Monoisotopic Mass: 470.174 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 858.000
• 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