BX517 - Moligand™,≥98% , CAS No.850717-64-5

CAS: 850717-64-5 Cat. No.: B413488 Fórmula: C₁₅H₁₄N₄O₂ Peso molecular: 282.30

GRADE & PURITY Moligand™, ≥98%

Synonyms

SB70061 | PDK1 inhibitor 2 | Q27289467 | MS-24008 | BX517(PDK1 inhibitor2) | [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl]urea | AKOS032945106 | F85475 | PDK1 inhibitor2 | STK450411 | Urea, N-(2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

BX517 BX517 is a potent and selective inhibitor of PDK1 that binds to the ATP binding pocket of the protein (IC50 = 6 nM).

Targets

cAKT2 ; PDX1 5 nM; 6 nM

In vitro

BX-517 blocks activation of Akt in tumor cells.

In vivo

BX517 has poor pharmaceutical properties including short half-life (0.4 h in rat), low metabolic stability, and poor solubility.

Specifications

Sinónimos

SB70061 | PDK1 inhibitor 2 | Q27289467 | MS-24008 | BX517(PDK1 inhibitor2) | [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl]urea | AKOS032945106 | F85475 | PDK1 inhibitor2 | STK450411 | Urea, N-(2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-

Especificações e pureza

Moligand™,≥98%

Mecanismos bioquímicos e fisiológicos

BX517 is a potent and selective inhibitor of PDK1 that binds to the ATP binding pocket of the protein (IC50 = 6 nM).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC(=C1C2=C(C=CC(=C2)NC(=O)N)NC1=O)C3=CC=CN3
• IUPAC Name: [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea
• InChIKey: DFURSNCTQGJRRX-JYRVWZFOSA-N
• INCHI: 1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
• SMILES isoméricas: C/C(=C/1\C2=C(C=CC(=C2)NC(=O)N)NC1=O)/C3=CC=CN3
• Peso molecular: 282.30
• Reaxy-Rn: 11692363
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11692363&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Urea - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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)

AKT2 Tchem RAC-beta serine/threonine-protein kinase (1 Activities)

Discover Target: AKT2

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

PDPK1 Tchem 3-phosphoinositide-dependent protein kinase 1 (4 Activities)

Discover Target: PDPK1

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

PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)

Discover Target: PDPK1

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

AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

Discover Target: AKT2

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

Liver microsomes (16955 Activities)

Explore this target

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

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

• Solubilidade: Solubility (25°C) In vitro DMSO: 56 mg/mL (198.37 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecular: 282.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 282.112 Da
• Monoisotopic Mass: 282.112 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1