XE-991 - Moligand™, ≥98% , Inhibitor of K v7.1;Inhibitor of K v7.2;Inhibitor of K v7.4;Inhibitor of K v7.5, CAS No.122955-42-4, Inhibitor of K v7.1;Inhibitor of K v7.2;Inhibitor of K v7.4;Inhibitor of K v7.5

CAS: 122955-42-4 Cat. No.: X335126 Peso molecular: 376.45 Número EC: 687-389-6 PubChem CID: 45073462

GRADE & PURITY Moligand™, ≥98%

Synonyms

XE 991 | SR-01000597960-1 | XE 991 dihydrochloride | s2967 | XE991Dihydrochloride | 10,10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one dihydrochloride | 10,10-Bis[(pyridin-4-yl)methyl]anthracen-9(10H)-one--hydrogen chloride (1/2) | XE-991 2HCl | DTXSID6066

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

XE 991 dihydrochloride is a potent and selective blocker of KCNQ voltage-gated potassium channels. Blocks KCNQ2|+3|/M-currents (IC|50|= 0.6-0.98 μM) and KCNQ1 homomeric channels (IC|50|= 0.75 μM) but is less potent against KCNQ1/minK channels (IC|50|= 11.1 μM).

Specifications

Sinónimos

XE 991 | SR-01000597960-1 | XE 991 dihydrochloride | s2967 | XE991Dihydrochloride | 10, 10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one dihydrochloride | 10, 10-Bis[(pyridin-4-yl)methyl]anthracen-9(10H)-one--hydrogen chloride (1/2) | XE-991 2HCl | DTXSID6066

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

XE-991 is a KCNQ channel blocker; it is more potent than Linoperidine (Cat# L-134).

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of K v7.1;Inhibitor of K v7.2;Inhibitor of K v7.4;Inhibitor of K v7.5

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488201133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201133
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
• IUPAC Name: 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride
• InChIKey: WOGWMARIFDNZON-UHFFFAOYSA-N
• INCHI: 1S/C26H20N2O.2ClH/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25;;/h1-16H,17-18H2;2*1H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
• RTECS: CB1530000
• PubChem CID: 45073462
• Peso molecular: 376.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Aryl ketones Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Aryl ketone - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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)

CYP3A4 Tclin Cytochrome P450 3A4 (0 Activities)

Discover Target: CYP3A4

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

KCNQ4 Tclin Potassium voltage-gated channel subfamily KQT member 4 (1 Activities)

Discover Target: KCNQ4

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

KCNQ5 Tclin Potassium voltage-gated channel subfamily KQT member 5 (1 Activities)

Discover Target: KCNQ5

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

KCNQ2 Tclin Potassium voltage-gated channel subfamily KQT member 2 (1 Activities)

Discover Target: KCNQ2

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

KCNQ1 Tclin Potassium voltage-gated channel subfamily KQT member 1 (1 Activities)

Discover Target: KCNQ1

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

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO (12 mg/mL).
• Peso molecular: 449.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 448.111 Da
• Monoisotopic Mass: 448.111 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 515.000
• 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: 3

XLogP3