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 分子式: C₂₆H₂₀N₂O 分子量: 376.45 EC番号: 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

概要

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

同義語

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

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

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

純度

≥98%

名前と識別子

パブケム・シド

488201133

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488201133

カノニカル・スマイル

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

異性体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

分子量

376.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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)

化学的性質と物理的性質

• 溶解度: Soluble in DMSO (12 mg/mL).
• 分子量: 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