BIP-135 - Moligand™, ≥98% , CAS No.941575-71-9

CAS: 941575-71-9 Cat. No.: B338804 Fórmula: C₂₁H₁₃BrN₂O₃ Peso molecular: 421.24 Número CE: 804-362-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(5-Bromo-1-methyl-1H-indol-3-yl)-4-(benzofuran-3-yl)pyrrole-2,5-dione | AKOS016362524 | bip-135 | 3-Benzofuran-3-yl-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione | QKQJCKAXFJBYKJ-UHFFFAOYSA-N | F82200 | HY-111055 | 3-(1-benzofuran-3-yl)-4-(5-brom

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BIP-135 is an inhibitor of glycogen synthase kinase-3 (GSK-3), and is found to be realatively selective for GSK-3β at 21 nM over GSK-3α with modest activity toward PKCβ (β1: 980 nM; β2: 219 nM), DYRK1B (590 nM), and PI3Kα (870 nM). BIP-135 was shown to have neuroprotective effects over cortical neuron model of oxidative stress. In a mouse model of spinal muscular atrophy, BIP-135 elevated SMN protein levels in vitro and extended median survival.

Specifications

Sinónimos

3-(5-Bromo-1-methyl-1H-indol-3-yl)-4-(benzofuran-3-yl)pyrrole-2,5-dione | AKOS016362524 | bip-135 | 3-Benzofuran-3-yl-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione | QKQJCKAXFJBYKJ-UHFFFAOYSA-N | F82200 | HY-111055 | 3-(1-benzofuran-3-yl)-4-(5-brom

Especificações e pureza

Moligand™, ≥98%

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%

Propriedades do produto

• pKa: pKa: 7.44 (Predicted)

Nomes e identificadores

• Sorrisos canónicos: CN1C=C(C2=C1C=CC(=C2)Br)C3=C(C(=O)NC3=O)C4=COC5=CC=CC=C54
• IUPAC Name: 3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
• InChIKey: QKQJCKAXFJBYKJ-UHFFFAOYSA-N
• INCHI: 1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)
• SMILES isoméricas: CN1C=C(C2=C1C=CC(=C2)Br)C3=C(C(=O)NC3=O)C4=COC5=CC=CC=C54
• WGK Alemanha: 3
• Peso molecular: 421.24
• Reaxy-Rn: 11112620
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11112620&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Benzofurans Maleimides Aryl bromides Benzenoids N-methylpyrroles Pyrrolines N-unsubstituted carboxylic acid imides Heteroaromatic compounds Furans Dicarboximides Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Benzofuran - Indole - Maleimide - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - N-methylpyrrole - Carboxylic acid imide - Heteroaromatic compound - Dicarboximide - Furan - Pyrroline - Pyrrole - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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

Alvos associados (humanos)

GSK3B Tclin Glycogen synthase kinase-3 beta (2 Activities)

Discover Target: GSK3B

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

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

BXPC-3 (2997 Activities)

Explore this target

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

MIA PaCa-2 (5949 Activities)

Explore this target

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

Alvos associados (não humanos)

Mus musculus (284745 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

• Solubilidade: DMSO : 62.5 mg/mL (148.37 mM; 超声助溶）
• Índice de refração: n20D1.75 (Predicted)
• Ponto de ebulição (°C): ~643.5° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 300.49° C (Predicted)
• Peso molecular: 421.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 420.011 Da
• Monoisotopic Mass: 420.011 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 693.000
• 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