QO 58 - Moligand™, ≥98%(HPLC) , Activator of K v7.2, CAS No.1259536-62-3, Activator of K v7.2

CAS: 1259536-62-3 Cat. No.: Q286743 Molecular Weight: 443.18 PubChem CID: 51351551

GRADE & PURITY Moligand™, ≥98%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Kv7 channel opener (EC50values are 0.6, 1.0, 5.2 and 7.0μM for Kv7.4, Kv7.2, Kv7.3/7.5 and Kv7.1, respectively). Increases the pain threshold of neuropathic pain in a sciatic nerve CCIin vivomodel.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of K v7.2

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(NN3C2=NC(=CC3=O)C4=CC(=C(N=C4Cl)Cl)F)C(F)(F)F
• IUPAC Name: 5-(2,6-dichloro-5-fluoropyridin-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• InChIKey: ZOLHKPWSDFSDKA-UHFFFAOYSA-N
• INCHI: 1S/C18H8Cl2F4N4O/c19-15-9(6-10(21)16(20)26-15)11-7-12(29)28-17(25-11)13(8-4-2-1-3-5-8)14(27-28)18(22,23)24/h1-7,27H
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(NN3C2=NC(=CC3=O)C4=CC(=C(N=C4Cl)Cl)F)C(F)(F)F
• PubChem CID: 51351551
• Molecular Weight: 443.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Phenylpyrazoles Pyrazolo[1,5-a]pyrimidines Polyhalopyridines Pyrimidones 2-halopyridines Aryl chlorides Aryl fluorides Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Polyhalopyridine - 2-halopyridine - Pyrimidone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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

Associated Targets(Human)

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)

U2OS (164939 Activities)

Explore this target

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

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)

Discover Target: KCNQ2

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

Associated Targets(non-human)

KCNQ1 Voltage-gated potassium channel subunit Kv7.1 (54 Activities)

Discover Target: KCNQ1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 22.16, Max Conc. mM: 50
• Molecular Weight: 443.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 442.001 Da
• Monoisotopic Mass: 442.001 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 791.000
• 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