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 Formule: C₂₆H₂₀N₂O Poids moléculaire: 376.45 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

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

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488201133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201133
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 376.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO (12 mg/mL).
• Poids moléculaire: 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