AZ31 - Moligand™,≥97% , CAS No.2088113-98-6

CAS: 2088113-98-6 Cat. No.: A414055 Peso molecular: 420.5

GRADE & PURITY Moligand™, ≥97%

Synonyms

3-Quinolinecarboxamide, 6-(6-(methoxymethyl)-3-pyridinyl)-4-(((1S)-1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)- | GXC30M65XM | (S)-6-(6-(methoxymethyl)pyridin-3-yl)-4-((1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)quinoline-3-carboxamide | AC-35564 | 6-[6-(Methox

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

AZ31 is an ATM inhibitor with potency, high selectivity.AZ31 inhibits ATM enzymes, intracellular ATM, with IC50 values of <1.2 nM and 46 nM, respectively.AZ31 exhibits excellent ATR selectivity, PIKK family selectivity, and pan-kinase selectivity.AZ31 is a potent in vitro radiosensitizer that can be used for cancer research.

Specifications

Sinónimos

3-Quinolinecarboxamide, 6-(6-(methoxymethyl)-3-pyridinyl)-4-(((1S)-1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)- | GXC30M65XM | (S)-6-(6-(methoxymethyl)pyridin-3-yl)-4-((1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)quinoline-3-carboxamide | AC-35564 | 6-[6-(Methox

Especificaciones y pureza

Moligand™, ≥97%

Mecanismos bioquímicos y fisiológicos

AZ31 is a selective and novel ATM inhibitor with an IC50 of <0.0012 μM. It shows excellent selectivity over closely related enzymes (>500 fold selective over DNA-PK and PI3Kα and >1000 fold selective over mTOR, PI3Kβ and PI3Kγ).

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥97%

Propiedades del producto

• ALogP: 2.01
• hba_count: 5
• Recuento HBD: 2
• Enlace rotable: 7

Nombres e identificadores

• Sonrisas canónicas: CC(C1CCOCC1)NC2=C3C=C(C=CC3=NC=C2C(=O)N)C4=CN=C(C=C4)COC
• IUPAC Name: 6-[6-(methoxymethyl)pyridin-3-yl]-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]quinoline-3-carboxamide
• InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
• INCHI: 1S/C24H28N4O3/c1-15(16-7-9-31-10-8-16)28-23-20-11-17(18-3-5-19(14-30-2)26-12-18)4-6-22(20)27-13-21(23)24(25)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H2,25,29)(H,27,28)/t15-/m0/s1
• Isómeros SMILES: C[C@@H](C1CCOCC1)NC2=C3C=C(C=CC3=NC=C2C(=O)N)C4=CN=C(C=C4)COC
• Peso molecular: 420.5
• Reaxy-Rn: 33284112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33284112&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Pyridinecarboxylic acids and derivatives Polyhalopyridines Secondary alkylarylamines Methylpyridines 2-halopyridines Oxanes Benzenoids Vinylogous amides Secondary ketimines Heteroaromatic compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Pyridine carboxylic acid or derivatives - Polyhalopyridine - 2-halopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - Oxane - Heteroaromatic compound - Vinylogous amide - Secondary ketimine - Ketimine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-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

Objetivos asociados (humanos)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

Objetivos asociados (no humanos)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro
• DMSO (mg/ml) Solubilidad máxima: 53
• DMSO (mM) Solubilidad máxima: 126.040428061831
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 420.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 420.216 Da
• Monoisotopic Mass: 420.216 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 585.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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